C10H12N2O5 6H-Furo[2′,3′:4,5]oxazolo[3,2-a]pyrimidin-6-one, 2,3,3a,9a-tetrah ydro-3-hydroxy-2-(hydroxymethyl)- 7-methyl-, (2R,3 R,3aS,9aR)- (9CI, ACI)

pwodwi

C10H12N2O5 6H-Furo[2′,3′:4,5]oxazolo[3,2-a]pyrimidin-6-one, 2,3,3a,9a-tetrah ydro-3-hydroxy-2-(hydroxymethyl)- 7-methyl-, (2R,3 R,3aS,9aR)- (9CI, ACI)

Enfòmasyon de baz:


Pwodwi detay

Tags pwodwi

Detay Sibstans

Nimewo Rejis CAS

22423-26-3

Pwopriyete fizik kle Valè Kondisyon
Pwa molekilè 240.21 -
Pwen fizyon (eksperimantal) 218 °C Sòlvan: Etanòl;Isopropanol
Pwen bouyi (Prevwa) 452.0±55.0 °C Press: 760 Torr
Dansite (Prevwa) 1.88±0.1 g/cm3 Tanperati: 20 °C;Press: 760 Torr
pKa (Prevwa) 12.56±0.60 Tanperati ki pi asid: 25 °C

Lòt Non ak Idantifyan

SORI Kanonik

O=C1N=C2OC3C(O)C(OC3N2C=C1C)CO

Souri izomerik

O[C@H]1[C@]2([C@](N3C(O2)= NC(=O)C(C)=C3)(O[C@@H]1CO)[H])[ H]

InChI

InChI= 1S/C10H12N2O5/c1-4-2-12-9-7(6(14)5(3-13)16-9)17-10(12)11-8(4)15/h2,5- 7,9,13-14H,3H2,1H3/t5-,6-,7+,9-/m1/s1

InChI kle

WLLOAUCNUMYOQI-JAGXHNFQSA-N

17 Lòt Non pou sibstans sa a

(2R,3 R,3aS,9aR)-2,3,3a,9a-Tetrahydro-3-hydroxy-2-(hydroxymethyl)-7-methyl-6H-furo[2′,3′:4,5]oxazolo[3,2-a] pirimidin-6-yon (ACI);

6H-Furo[2′,3′:4,5]oxazolo[3,2-a] pirimidin-6-yon, 2,3,3a,9a-tetrahydro-3-hydroxy-2-(hydroxymethyl)-7-methyl- (6CI, 7CI, 8CI);6H-Furo

[2′,3′:4,5]oxazolo[3,2-a]pirimidin-6-yon, 2,3,3a,9a-tetrahydro-3-hydroxy-2-(hydroxymethyl)-7-methyl-, [2R-(2α,3β,3aβ,9aβ)]- (ZCI);

11: PN: US20040014699 PAJ: 18 reklame ADN;12: PN: US20040005565 PAJ: 17- 22 ADN reklame;12: PN: US20040005570 PAJ: 18 reklame ADN;12: PN: US20040006029 PAJ: 21 reklame ADN;12: PN: US20040014051 PAJ: 21 reklame ADN;1: PN: WO20050 06958 PAJ: 59 reklame ADN;2,2′ -Anhydro (1- β -D-arabinofuranosyl) - 5-methyluracil;3: PN: WO2005007825 PAJ: 59 reklame ADN;84: PN: US20040005707 PAJ: 18 reklame ADN;9: PN: US20040014048 PAJ: 19 reklame ADN;9: PN: US20040014049 PAJ: 19

reklame ADN;O2,2′ -Anhydro-5-methyluridine;O2,2′ -Anhydro-5-methyluridine;TK 112690

Pwopriyete eksperimantal

Pwopriyete ki disponib
Tèmik

Tèmik

Pwopriyete Valè Kondisyon Sous
Pwen k ap fonn 240-242 °C (1) CAS
Pwen k ap fonn 218 °C Sòlvan: Etanòl;Isopropanol (2) CAS
Pwen k ap fonn Gade Tèks konplè (3) CAS
Pwen k ap fonn Gade Tèks konplè (4) CAS

(1) Oliveira, Maralise P.;Journal of the Brazilian Chemical Society, (2015), 26 (4), 816-821, CAplus

(2) Takatsuki, Ken-ichi;Nukleozid, Nukleotid & Asid Nukleik, (2006), 25 (7), 719-734, CAplus

(3) Manoharan, Moutya;US20030088079, A1, 2003, CAplus

(4) Miraglia, Loren J.;WO2003048315, A2, 2003, CAplus

Spectre eksperimantal

Spectre ki disponib
1H RMN
13C RMN
Etero RMN
Mass

Pwopriyete Prevwa

Pwopriyete ki disponib
Byolojik
Chimik
Dansite
Lipinski
Estrikti ki gen rapò
Tèmik

Byolojik

Pwopriyete Valè Kondisyon Sous
Faktè byokonsantrasyon 1.0 pH 1;Tanperati: 25 °C (1) ACD
Faktè byokonsantrasyon 1.0 pH 2;Tanperati: 25 °C (1) ACD
Faktè byokonsantrasyon 1.0 pH 3;Tanperati: 25 °C (1) ACD
Faktè byokonsantrasyon 1.0 pH 4;Tanperati: 25 °C (1) ACD
Faktè byokonsantrasyon 1.0 pH 5;Tanperati: 25 °C (1) ACD
Faktè byokonsantrasyon 1.0 pH 6;Tanperati: 25 °C (1) ACD
Faktè byokonsantrasyon 1.0 pH 7;Tanperati: 25 °C (1) ACD
Faktè byokonsantrasyon 1.0 pH 8;Tanperati: 25 °C (1) ACD
Faktè byokonsantrasyon 1.0 pH 9;Tanperati: 25 °C (1) ACD
Faktè byokonsantrasyon 1.0 pH 10;Tanperati: 25 °C (1) ACD

(1) Kalkile avèk lojisyèl Devlopman Chimi Avanse (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)

Chimik

Pwopriyete Valè Kondisyon Sous
Koc 12.9 pH 1;Tanperati: 25 °C (1) ACD
Koc 12.9 pH 2;Tanperati: 25 °C (1) ACD
Koc 12.9 pH 3;Tanperati: 25 °C (1) ACD
Koc 12.9 pH 4;Tanperati: 25 °C (1) ACD
Koc 12.9 pH 5;Tanperati: 25 °C (1) ACD
Koc 12.9 pH 6;Tanperati: 25 °C (1) ACD
Koc 12.9 pH 7;Tanperati: 25 °C (1) ACD
Koc 12.9 pH 8;Tanperati: 25 °C (1) ACD
Koc 12.9 pH 9;Tanperati: 25 °C (1) ACD
Koc 12.9 pH 10;Tanperati: 25 °C (1) ACD
logD -0.49 pH 1;Tanperati: 25 °C (1) ACD
logD -0.49 pH 2;Tanperati: 25 °C (1) ACD
logD -0.49 pH 3;Tanperati: 25 °C (1) ACD
logD -0.49 pH 4;Tanperati: 25 °C (1) ACD
logD -0.49 pH 5;Tanperati: 25 °C (1) ACD
logD -0.49 pH 6;Tanperati: 25 °C (1) ACD
logD -0.49 pH 7;Tanperati: 25 °C (1) ACD
logD -0.49 pH 8;Tanperati: 25 °C (1) ACD
logD -0.49 pH 9;Tanperati: 25 °C (1) ACD
logD -0.49 pH 10;Tanperati: 25 °C (1) ACD

 

Pwopriyete Valè Kondisyon Sous
logP -0.491±0.556 Tanperati: 25 °C (1) ACD
Mass Intrinsèque Solibilite 3.1 g/L Tanperati: 25 °C (1) ACD
Solibilite mas 3.1 g/L pH 1;Tanperati: 25 °C (1) ACD
Solibilite mas 3.1 g/L pH 2;Tanperati: 25 °C (1) ACD
Solibilite mas 3.1 g/L pH 3;Tanperati: 25 °C (1) ACD
Solibilite mas 3.1 g/L pH 4;Tanperati: 25 °C (1) ACD
Solibilite mas 3.1 g/L pH 5;Tanperati: 25 °C (1) ACD
Solibilite mas 3.1 g/L pH 6;Tanperati: 25 °C (1) ACD
Solibilite mas 3.1 g/L pH 7;Tanperati: 25 °C (1) ACD
Solibilite mas 3.1 g/L pH 8;Tanperati: 25 °C (1) ACD
Solibilite mas 3.1 g/L pH 9;Tanperati: 25 °C (1) ACD
Solibilite mas 3.1 g/L pH 10;Tanperati: 25 °C (1) ACD
Solibilite mas 3.1 g/L Dlo san tampon pH 6.94;Tanperati: 25 °C (1) ACD
Solibilite entrinsèk molè 0.013 mol/L Tanperati: 25 °C (1) ACD
Solibilite molè 0.013 mol/L pH 1;Tanperati: 25 °C (1) ACD
Solibilite molè 0.013 mol/L pH 2;Tanperati: 25 °C (1) ACD
Solibilite molè 0.013 mol/L pH 3;Tanperati: 25 °C (1) ACD
Solibilite molè 0.013 mol/L pH 4;Tanperati: 25 °C (1) ACD
Solibilite molè 0.013 mol/L pH 5;Tanperati: 25 °C (1) ACD
Solibilite molè 0.013 mol/L pH 6;Tanperati: 25 °C (1) ACD
Solibilite molè 0.013 mol/L pH 7;Tanperati: 25 °C (1) ACD
Solibilite molè 0.013 mol/L pH 8;Tanperati: 25 °C (1) ACD
Solibilite molè 0.013 mol/L pH 9;Tanperati: 25 °C (1) ACD
Solibilite molè 0.013 mol/L pH 10;Tanperati: 25 °C (1) ACD
Solibilite molè 0.013 mol/L Dlo san tampon pH 6.94;Tanperati: 25 °C (1) ACD
Pwa molekilè 240.21    
pKa 12.56±0.60 Tanperati ki pi asid: 25 °C (1) ACD
pKa -4.36±0.60 Tanperati ki pi fondamantal: 25 °C (1) ACD
Presyon vapè 4.54 x 10-10 Torr Tanperati: 25 °C (1) ACD

(1) Kalkile avèk lojisyèl Devlopman Chimi Avanse (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)

Pwopriyete Valè Kondisyon Sous
Dansite 1.88±0.1 g/cm3 Tanperati: 20 °C;Press: 760 Torr (1) ACD
Volim molè 127.5±7.0 cm3/mol Tanperati: 20 °C;Press: 760 Torr (1) ACD

(1) Kalkile avèk lojisyèl Devlopman Chimi Avanse (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)

Lipinski

Pwopriyete Valè Kondisyon Sous
Obligasyon ki ka vire lib 3   (1) ACD
H Aseptè 7   (1) ACD
H Donatè 2   (1) ACD
H Sòm donatè/akseptè 9   (1) ACD
logP -0.491±0.556 Tanperati: 25 °C (1) ACD
Pwa molekilè 240.21    

(1) Kalkile avèk lojisyèl Devlopman Chimi Avanse (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)

Estrikti ki gen rapò

Pwopriyete Valè Sous Kondisyon
Zòn Sifas Polè 91.6 A2 (1) ACD

(1) Kalkile avèk lojisyèl Devlopman Chimi Avanse (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)

Tèmik

Pwopriyete Valè Kondisyon Sous
Pwen bouyi 452.0±55.0 °C Press: 760 Torr (1) ACD
Entalpi nan Vaporizasyon 82.04±6.0 kJ/mol Press: 760 Torr (1) ACD
Flash Point 227.2±31.5 °C   (1) ACD

(1) Kalkile avèk lojisyèl Devlopman Chimi Avanse (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)

Spectre prevwa

Spectre ki disponib
1H RMN
13C RMN


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