C17H19N3O6 Thymidine, α-oxo- α -[(phenylmethyl) amino] - (ACI)

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Nọmba ndekọ CAS

944268-75-1

Njirimara anụ ahụ igodo	Uru	Ọnọdụ
Ibu molekụla	361.35	-
Njupụta (buru amụma)	1.459±0.06 g/cm3	Okpomọkụ: 20 °C; Pịa: 760 Torr
pKa (buru amụma)	8.27± 0.10	Okpomọkụ kachasị acidic: 25 Celsius

Aha ndị ọzọ na njirimara

Ọchịchị Canonical

O=C1NC(=O)N(C=C1C(=O)NCC=2C=CC=CC2)C3OC(CO)C(O)C3

Isomeric SMILES

O=C1N([C@H]2O[C@H](CO)[C@@H](O)C2)C=C(C(NCC3=CC=CC=CC=C3)=O)C(= O) N1

InChi

InChi= 1S/C17H19N3O6/c21-9-13-12(22)6-14(26-13)20-8-11(16(24)19-17(20)25)15(23)18-7- 10-4-2-1-3-5-10/h1-5,8,12-14,21-22H,6-7,9 H2,(H,18,23)(H,19,24,25 )/t12-,13+,14+/m0/s1

Igodo InChi

VBRYAGCUEXFMKM-BFHYXJOUSA-N

3 Aha ndị ọzọ maka ihe a

α -Oxo-a - [(phenylmethyl) amino] thymidine (ACI); (BndU); 7: PN: WO2020081510 SEQID: usoro 7 kwuru

Ngwongwo dị
Usoro ndu
Chemical
Njupụta
Lipinski
Ọdịdị metụtara

Usoro ndu

Ngwongwo	Uru	Ọnọdụ	Isi mmalite
Ihe kpatara bioconcentration	1.0	pH 1; Okpomọkụ: 25 Celsius C	(1) ACD
Ihe kpatara bioconcentration	1.0	pH 2; Okpomọkụ: 25 Celsius C	(1) ACD
Ihe kpatara bioconcentration	1.0	pH 3; Okpomọkụ: 25 Celsius C	(1) ACD
Ihe kpatara bioconcentration	1.0	pH 4; Okpomọkụ: 25 Celsius C	(1) ACD
Ihe kpatara bioconcentration	1.0	pH 5; Okpomọkụ: 25 Celsius C	(1) ACD
Ihe kpatara bioconcentration	1.0	pH 6; Okpomọkụ: 25 Celsius C	(1) ACD
Ihe kpatara bioconcentration	1.0	pH 7; Okpomọkụ: 25 Celsius C	(1) ACD
Ihe kpatara bioconcentration	1.0	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

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

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

Koc 18.3 pH 3; Okpomọkụ: 25 Celsius C (1) ACD

Koc 18.3 pH 4; Okpomọkụ: 25 Celsius C (1) ACD

Koc 18.3 pH 5; Okpomọkụ: 25 Celsius C (1) ACD

Koc 18.1 pH 6; Okpomọkụ: 25 Celsius C (1) ACD

Koc 16.4 pH 7; Okpomọkụ: 25 Celsius C (1) ACD

Koc 8.56 pH 8; Okpomọkụ: 25 Celsius C (1) ACD

Koc 1.62 pH 9; Okpomọkụ: 25 Celsius C (1) ACD

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

logD -0.21 pH 1; Okpomọkụ: 25 Celsius C (1) ACD

logD -0.21 pH 2; Okpomọkụ: 25 Celsius C (1) ACD

Ngwongwo	Uru	Ọnọdụ	Isi mmalite
logD	-0.21	pH 3; Okpomọkụ: 25 Celsius C	(1) ACD
logD	-0.21	pH 4; Okpomọkụ: 25 Celsius C	(1) ACD
logD	-0.21	pH 5; Okpomọkụ: 25 Celsius C	(1) ACD
logD	-0.22	pH 6; Okpomọkụ: 25 Celsius C	(1) ACD
logD	-0.26	pH 7; Okpomọkụ: 25 Celsius C	(1) ACD
logD	-0.54	pH 8; Okpomọkụ: 25 Celsius C	(1) ACD
logD	-1.26	pH 9; Okpomọkụ: 25 Celsius C	(1) ACD
logD	-1.95	pH 10; Okpomọkụ: 25 Celsius C	(1) ACD
logP	-0.212±0.585	Okpomọkụ: 25 Celsius C	(1) ACD
Ọkachamara Solubility dị n'ime	0.13 g/L	Okpomọkụ: 25 Celsius C	(1) ACD
Uka Solubility	0.13 g/L	pH 1; Okpomọkụ: 25 Celsius C	(1) ACD
Uka Solubility	0.13 g/L	pH 2; Okpomọkụ: 25 Celsius C	(1) ACD
Uka Solubility	0.13 g/L	pH 3; Okpomọkụ: 25 Celsius C	(1) ACD
Uka Solubility	0.13 g/L	pH 4; Okpomọkụ: 25 Celsius C	(1) ACD
Uka Solubility	0.13 g/L	pH 5; Okpomọkụ: 25 Celsius C	(1) ACD
Uka Solubility	0.14 g/L	pH 6; Okpomọkụ: 25 Celsius C	(1) ACD
Uka Solubility	0.15 g/L	pH 7; Okpomọkụ: 25 Celsius C	(1) ACD
Uka Solubility	0.29 g/L	pH 8; Okpomọkụ: 25 Celsius C	(1) ACD
Uka Solubility	1.5 g/L	pH 9; Okpomọkụ: 25 Celsius C	(1) ACD
Uka Solubility	7.2 g/L	pH 10; Okpomọkụ: 25 Celsius C	(1) ACD
Uka Solubility	0.14 g/L	Mmiri na-enweghị atụ pH 5.68; Okpomọkụ: 25 Celsius C	(1) ACD
Solubility dị n'ime Molar	3.7 x 10-4 mol / l	Okpomọkụ: 25 Celsius C	(1) ACD
Solubility Molar	3.7 x 10-4 mol / l	pH 1; Okpomọkụ: 25 Celsius C	(1) ACD
Solubility Molar	3.7 x 10-4 mol / l	pH 2; Okpomọkụ: 25 Celsius C	(1) ACD
Solubility Molar	3.7 x 10-4 mol / l	pH 3; Okpomọkụ: 25 Celsius C	(1) ACD
Solubility Molar	3.7 x 10-4 mol / l	pH 4; Okpomọkụ: 25 Celsius C	(1) ACD
Solubility Molar	3.7 x 10-4 mol / l	pH 5; Okpomọkụ: 25 Celsius C	(1) ACD
Solubility Molar	3.8 x 10-4 mol/L	pH 6; Okpomọkụ: 25 Celsius C	(1) ACD
Solubility Molar	4.2 x 10-4 mol / l	pH 7; Okpomọkụ: 25 Celsius C	(1) ACD
Solubility Molar	8.0 x 10-4 mol / l	pH 8; Okpomọkụ: 25 Celsius C	(1) ACD
Solubility Molar	4.2 x 10-3 mol / l	pH 9; Okpomọkụ: 25 Celsius C	(1) ACD
Solubility Molar	0.020 mol / l	pH 10; Okpomọkụ: 25 Celsius C	(1) ACD

Ngwongwo	Uru	Ọnọdụ	Isi mmalite
Solubility Molar	3.8 x 10-4 mol/L	Mmiri na-enweghị atụ pH 5.68; Okpomọkụ: 25 Celsius C	(1) ACD
Ibu molekụla	361.35
pKa	8.27± 0.10	Okpomọkụ kachasị acidic: 25 Celsius	(1) ACD
pKa	-1.66±0.20	Okpomọkụ kachasị mma: 25 Celsius	(1) ACD

Njupụta

Ngwongwo	Uru	Ọnọdụ	Isi mmalite
Njupụta	1.459±0.06 g/cm3	Okpomọkụ: 20 °C; Pịa: 760 Torr	(1) ACD
Olu Molar	247.5± 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	-0.212±0.585	Okpomọkụ: 25 Celsius C	(1) ACD
Ibu molekụla	361.35