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

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1262015-90-6

Njirimara anụ ahụ igodo	Uru	Ọnọdụ
Ibu molekụla	411.41	-
Njupụta (buru amụma)	1.460±0.06 g/cm3	Okpomọkụ: 20 °C;Pịa: 760 Torr
pKa (buru amụma)	8.23± 0.10	Okpomọkụ kachasị acidic: 25 Celsius

Aha ndị ọzọ na njirimara

Ọchịchị Canonical

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 Igodo

UDHOSZAWIHGTB-RCCFBDPRSA-N

3 Aha ndị ọzọ maka ihe a

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

Ngwongwo dị
Usoro ndu
Chemical
Njupụta
Lipinski
Ọdịdị metụtara

Usoro ndu

Ngwongwo	Uru	Ọnọdụ	Isi mmalite
Ihe kpatara bioconcentration	3.23	pH 1;Okpomọkụ: 25 Celsius C	(1) ACD
Ihe kpatara bioconcentration	3.23	pH 2;Okpomọkụ: 25 Celsius C	(1) ACD
Ihe kpatara bioconcentration	3.23	pH 3;Okpomọkụ: 25 Celsius C	(1) ACD
Ihe kpatara bioconcentration	3.23	pH 4;Okpomọkụ: 25 Celsius C	(1) ACD
Ihe kpatara bioconcentration	3.23	pH 5;Okpomọkụ: 25 Celsius C	(1) ACD
Ihe kpatara bioconcentration	3.19	pH 6;Okpomọkụ: 25 Celsius C	(1) ACD
Ihe kpatara bioconcentration	2.85	pH 7;Okpomọkụ: 25 Celsius C	(1) ACD
Ihe kpatara bioconcentration	1.40	pH 8;Okpomọkụ: 25 Celsius C	(1) ACD
Ihe kpatara bioconcentration	1.0	pH 9;Okpomọkụ: 25 Celsius C	(1) ACD
Ihe kpatara bioconcentration	1.0	pH 10;Okpomọkụ: 25 Celsius C	(1) ACD

Chemical

Isi mmalite Ọnọdụ Uru Ala

80.5 pH 1;Okpomọkụ: 25 Celsius C (1) ACD

80.5 pH 2;Okpomọkụ: 25 Celsius C (1) ACD

80.5 pH 3;Okpomọkụ: 25 Celsius C (1) ACD

80.5 pH 4;Okpomọkụ: 25 Celsius C (1) ACD

Koc 80.4 pH 5;Okpomọkụ: 25 Celsius C (1) ACD

Koc 79.5 pH 6;Okpomọkụ: 25 Celsius C (1) ACD

Koc 71.1 pH 7;Okpomọkụ: 25 Celsius C (1) ACD

Koc 34.9 pH 8;Okpomọkụ: 25 Celsius C (1) ACD

Koc 6.35 pH 9;Okpomọkụ: 25 Celsius C (1) ACD

Koc 1.39 pH 10;Okpomọkụ: 25 Celsius C (1) ACD

logD 0.97 pH 1;Okpomọkụ: 25 Celsius C (1) ACD

logD 0.97 pH 2;Okpomọkụ: 25 Celsius C (1) ACD

Ngwongwo	Uru	Ọnọdụ	Isi mmalite
logD	0.97	pH 3;Okpomọkụ: 25 Celsius C	(1) ACD
logD	0.97	pH 4;Okpomọkụ: 25 Celsius C	(1) ACD
logD	0.97	pH 5;Okpomọkụ: 25 Celsius C	(1) ACD
logD	0.97	pH 6;Okpomọkụ: 25 Celsius C	(1) ACD
logD	0.92	pH 7;Okpomọkụ: 25 Celsius C	(1) ACD
logD	0.61	pH 8;Okpomọkụ: 25 Celsius C	(1) ACD
logD	-0.13	pH 9;Okpomọkụ: 25 Celsius C	(1) ACD
logD	-0.79	pH 10;Okpomọkụ: 25 Celsius C	(1) ACD
logP	0.973± 0.586	Okpomọkụ: 25 Celsius C	(1) ACD
Ọkachamara Solubility dị n'ime	5.3 x 10-3 g/L	Okpomọkụ: 25 Celsius C	(1) ACD
Uka Solubility	5.3 x 10-3 g/L	pH 1;Okpomọkụ: 25 Celsius C	(1) ACD
Uka Solubility	5.3 x 10-3 g/L	pH 2;Okpomọkụ: 25 Celsius C	(1) ACD
Uka Solubility	5.3 x 10-3 g/L	pH 3;Okpomọkụ: 25 Celsius C	(1) ACD
Uka Solubility	5.3 x 10-3 g/L	pH 4;Okpomọkụ: 25 Celsius C	(1) ACD
Uka Solubility	5.3 x 10-3 g/L	pH 5;Okpomọkụ: 25 Celsius C	(1) ACD
Uka Solubility	5.3 x 10-3 g/L	pH 6;Okpomọkụ: 25 Celsius C	(1) ACD
Uka Solubility	5.8 x 10-3 g/L	pH 7;Okpomọkụ: 25 Celsius C	(1) ACD
Uka Solubility	0.012 g/L	pH 8;Okpomọkụ: 25 Celsius C	(1) ACD
Uka Solubility	0.066 g/L	pH 9;Okpomọkụ: 25 Celsius C	(1) ACD
Uka Solubility	0.30 g/L	pH 10;Okpomọkụ: 25 Celsius C	(1) ACD
Uka Solubility	5.3 x 10-3 g/L	Mmiri na-enweghị atụ pH 6.37;Okpomọkụ: 25 Celsius C	(1) ACD
Solubility dị n'ime Molar	1.3 x 10-5 mol / l	Okpomọkụ: 25 Celsius C	(1) ACD
Solubility Molar	1.3 x 10-5 mol / l	pH 1;Okpomọkụ: 25 Celsius C	(1) ACD
Solubility Molar	1.3 x 10-5 mol / l	pH 2;Okpomọkụ: 25 Celsius C	(1) ACD
Solubility Molar	1.3 x 10-5 mol / l	pH 3;Okpomọkụ: 25 Celsius C	(1) ACD
Solubility Molar	1.3 x 10-5 mol / l	pH 4;Okpomọkụ: 25 Celsius C	(1) ACD
Solubility Molar	1.3 x 10-5 mol / l	pH 5;Okpomọkụ: 25 Celsius C	(1) ACD
Solubility Molar	1.3 x 10-5 mol / l	pH 6;Okpomọkụ: 25 Celsius C	(1) ACD
Solubility Molar	1.4 x 10-5 mol / l	pH 7;Okpomọkụ: 25 Celsius C	(1) ACD
Solubility Molar	2.9 x 10-5 mol / l	pH 8;Okpomọkụ: 25 Celsius C	(1) ACD
Solubility Molar	1.6 x 10-4 mol / l	pH 9;Okpomọkụ: 25 Celsius C	(1) ACD
Solubility Molar	7.4 x 10-4 mol / l	pH 10;Okpomọkụ: 25 Celsius C	(1) ACD

Ngwongwo	Uru	Ọnọdụ	Isi mmalite
Solubility Molar	1.3 x 10-5 mol / l	Mmiri na-enweghị atụ pH 6.37;Okpomọkụ: 25 Celsius C	(1) ACD
Ibu molekụla	411.41
pKa	8.23± 0.10	Okpomọkụ kachasị acidic: 25 Celsius	(1) ACD
pKa	-1.90±0.20	Okpomọkụ kachasị mma: 25 Celsius	(1) ACD

Njupụta

Ngwongwo	Uru	Ọnọdụ	Isi mmalite
Njupụta	1.460±0.06 g/cm3	Okpomọkụ: 20 °C;Pịa: 760 Torr	(1) ACD
Olu Molar	281.6± 3.0 cm3 / mol	Okpomọkụ: 20 °C;Pịa: 760 Torr	(1) ACD

Lipinski

Ngwongwo	Uru	Ọnọdụ	Isi mmalite
Nkwekọrịta na-agbanwe agbanwe n'efu	7		(1) ACD
H Ndị nnabata	9		(1) ACD
H Ndị na-enye onyinye	4		(1) ACD
H Donor/Anabata Nchikota	13		(1) ACD
logP	0.973± 0.586	Okpomọkụ: 25 Celsius C	(1) ACD
Ibu molekụla	411.41