C21H21N3O6 Thymidine, α – [(1-naphthalenylmethyl) amino]- α -oxo- (ACI)

Basic Information:

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Product Detail

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Details Detail

CAS Registry Nhamba

1262015-90-6

Zvinhu Zvinokosha Zvemuviri	Value	Condition
Molecular Weight	411.41	-
Density (zvakafanotaurwa)	1.460±0.06 g/cm3	Tembiricha: 20 °C;Dhinda: 760 Torr
pKa (Zvakafanotaurwa)	8.23±0.10	Yakanyanya Acid Temp: 25 °C

Mamwe Mazita Nezviziviso

Canonical SMILES

O=C1NC(=O)N(C=C1C(=O)NCC2=CC=CC=3C=CC=CC32)C4OC(CO)C(O)C4

Isomeric SMILES

O=C1N(C=C(C(NCC=2C3=C(C=CC2)C=CC=C3)=O)C(=O)N1)[C@@H]4O[C@H](CO )[C@@H](O)C4

InChi

InChI= 1S/C21H21N3O6/c25-11-17-16(26)8-18(30-17)24-10-15(20(28)23-21(24)29)19(27)22-9- 13-6-3-5-12-4-1-2-7-14(12)13/h1- 7,10,16-18,25-26H,8-9,11H2,(H,22,27 )(H,23,28,29)/t16-,17+,18+/m0/s1

InChi Key

UUDHOSZAWIHGTB-RCCFBDPRSA-N

3 Mamwe Mazita eChinhu ichi

α - [(1-Naphthalenylmethyl) amino]- α -oxothymidine (ACI);(NapdU);87: PN: WO2020081510 SEQID: 87 inonzi inotevedzana

Properties iripo
Biological
Chemical
Density
Lipinski
Chimiro Chinoenderana

Biological

Property	Value	Condition	Source
Bioconcentration Factor	3.23	pH 1;Tembiricha: 25 °C	(1) ACD
Bioconcentration Factor	3.23	pH 2;Tembiricha: 25 °C	(1) ACD
Bioconcentration Factor	3.23	pH 3;Tembiricha: 25 °C	(1) ACD
Bioconcentration Factor	3.23	pH 4;Tembiricha: 25 °C	(1) ACD
Bioconcentration Factor	3.23	pH 5;Tembiricha: 25 °C	(1) ACD
Bioconcentration Factor	3.19	pH 6;Tembiricha: 25 °C	(1) ACD
Bioconcentration Factor	2.85	pH 7;Tembiricha: 25 °C	(1) ACD
Bioconcentration Factor	1.40	pH 8;Tembiricha: 25 °C	(1) ACD
Bioconcentration Factor	1.0	pH 9;Tembiricha: 25 °C	(1) ACD
Bioconcentration Factor	1.0	pH 10;Tembiricha: 25 °C	(1) ACD

Chemical

Property Value Condition Source

Koc 80.5 pH 1;Nguva: 25 °C (1) ACD

Koc 80.5 pH 2;Nguva: 25 °C (1) ACD

Koc 80.5 pH 3;Nguva: 25 °C (1) ACD

Koc 80.5 pH 4;Nguva: 25 °C (1) ACD

Koc 80.4 pH 5;Nguva: 25 °C (1) ACD

Koc 79.5 pH 6;Nguva: 25 °C (1) ACD

Koc 71.1 pH 7;Nguva: 25 °C (1) ACD

Koc 34.9 pH 8;Nguva: 25 °C (1) ACD

Koc 6.35 pH 9;Nguva: 25 °C (1) ACD

Koc 1.39 pH 10;Nguva: 25 °C (1) ACD

logD 0.97 pH 1;Nguva: 25 °C (1) ACD

logD 0.97 pH 2;Nguva: 25 °C (1) ACD

Property	Value	Condition	Source
logD	0.97	pH 3;Tembiricha: 25 °C	(1) ACD
logD	0.97	pH 4;Tembiricha: 25 °C	(1) ACD
logD	0.97	pH 5;Tembiricha: 25 °C	(1) ACD
logD	0.97	pH 6;Tembiricha: 25 °C	(1) ACD
logD	0.92	pH 7;Tembiricha: 25 °C	(1) ACD
logD	0.61	pH 8;Tembiricha: 25 °C	(1) ACD
logD	-0.13	pH 9;Tembiricha: 25 °C	(1) ACD
logD	-0.79	pH 10;Tembiricha: 25 °C	(1) ACD
logP	0.973±0.586	Tembiricha: 25 °C	(1) ACD
Mass Intrinsic Solubility	5.3 x 10-3 g/L	Tembiricha: 25 °C	(1) ACD
Mass Solubility	5.3 x 10-3 g/L	pH 1;Tembiricha: 25 °C	(1) ACD
Mass Solubility	5.3 x 10-3 g/L	pH 2;Tembiricha: 25 °C	(1) ACD
Mass Solubility	5.3 x 10-3 g/L	pH 3;Tembiricha: 25 °C	(1) ACD
Mass Solubility	5.3 x 10-3 g/L	pH 4;Tembiricha: 25 °C	(1) ACD
Mass Solubility	5.3 x 10-3 g/L	pH 5;Tembiricha: 25 °C	(1) ACD
Mass Solubility	5.3 x 10-3 g/L	pH 6;Tembiricha: 25 °C	(1) ACD
Mass Solubility	5.8 x 10-3 g/L	pH 7;Tembiricha: 25 °C	(1) ACD
Mass Solubility	0.012 g/L	pH 8;Tembiricha: 25 °C	(1) ACD
Mass Solubility	0.066 g/L	pH 9;Tembiricha: 25 °C	(1) ACD
Mass Solubility	0.30 g/L	pH 10;Tembiricha: 25 °C	(1) ACD
Mass Solubility	5.3 x 10-3 g/L	Unbuffered Mvura pH 6.37;Tembiricha: 25 °C	(1) ACD
Molar Intrinsic Solubility	1.3 x 10-5 mol/L	Tembiricha: 25 °C	(1) ACD
Molar Solubility	1.3 x 10-5 mol/L	pH 1;Tembiricha: 25 °C	(1) ACD
Molar Solubility	1.3 x 10-5 mol/L	pH 2;Tembiricha: 25 °C	(1) ACD
Molar Solubility	1.3 x 10-5 mol/L	pH 3;Tembiricha: 25 °C	(1) ACD
Molar Solubility	1.3 x 10-5 mol/L	pH 4;Tembiricha: 25 °C	(1) ACD
Molar Solubility	1.3 x 10-5 mol/L	pH 5;Tembiricha: 25 °C	(1) ACD
Molar Solubility	1.3 x 10-5 mol/L	pH 6;Tembiricha: 25 °C	(1) ACD
Molar Solubility	1.4 x 10-5 mol/L	pH 7;Tembiricha: 25 °C	(1) ACD
Molar Solubility	2.9 x 10-5 mol/L	pH 8;Tembiricha: 25 °C	(1) ACD
Molar Solubility	1.6 x 10-4 mol/L	pH 9;Tembiricha: 25 °C	(1) ACD
Molar Solubility	7.4 x 10-4 mol/L	pH 10;Tembiricha: 25 °C	(1) ACD

Property	Value	Condition	Source
Molar Solubility	1.3 x 10-5 mol/L	Unbuffered Mvura pH 6.37;Tembiricha: 25 °C	(1) ACD
Molecular Weight	411.41
pKa	8.23±0.10	Yakanyanya Acid Temp: 25 °C	(1) ACD
pKa	-1.90±0.20	Yakanyanya Basic Temp: 25 °C	(1) ACD

Density

Property	Value	Condition	Source
Density	1.460±0.06 g/cm3	Tembiricha: 20 °C;Dhinda: 760 Torr	(1) ACD
Molar Volume	281.6±3.0 cm3/mol	Tembiricha: 20 °C;Dhinda: 760 Torr	(1) ACD

Lipinski

Property	Value	Condition	Source
Zvakasununguka Zvisungo Zvinotenderera	7		(1) ACD
H Vagamuchiri	9		(1) ACD
H Vanopa	4		(1) ACD
H Donor/Acceptor Sum	13		(1) ACD
logP	0.973±0.586	Tembiricha: 25 °C	(1) ACD
Molecular Weight	411.41