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

Amakuru y'ibanze:

Ohereza imeri kuri twe

Ibicuruzwa birambuye

Ibicuruzwa

Ibisobanuro birambuye

Numero ya CAS

944268-75-1

Ibyingenzi Byumubiri	Agaciro	Imiterere
Uburemere bwa molekile	361.35	-
Ubucucike (Biteganijwe)	1.459 ± 0.06 g / cm3	Ubushyuhe: 20 ° C; Kanda: 760 Torr
pKa (Byahanuwe)	8.27 ± 0.10	Ubushyuhe bwinshi bwa Acide: 25 ° C.

Andi mazina nibiranga

Urwenya rwa 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 = 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

InChI Urufunguzo

VBRYAGCUEXFMKM-BFHYXJOUSA-N

3 Andi mazina kuriyi ngingo

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

Ibyiza birahari
Ibinyabuzima
Imiti
Ubucucike
Lipinski
Imiterere ijyanye

Ibinyabuzima

Umutungo	Agaciro	Imiterere	Inkomoko
Ikintu cya Bioconcentration	1.0	pH 1; Ubushyuhe: 25 ° C.	(1) ACD
Ikintu cya Bioconcentration	1.0	pH 2; Ubushyuhe: 25 ° C.	(1) ACD
Ikintu cya Bioconcentration	1.0	pH 3; Ubushyuhe: 25 ° C.	(1) ACD
Ikintu cya Bioconcentration	1.0	pH 4; Ubushyuhe: 25 ° C.	(1) ACD
Ikintu cya Bioconcentration	1.0	pH 5; Ubushyuhe: 25 ° C.	(1) ACD
Ikintu cya Bioconcentration	1.0	pH 6; Ubushyuhe: 25 ° C.	(1) ACD
Ikintu cya Bioconcentration	1.0	pH 7; Ubushyuhe: 25 ° C.	(1) ACD
Ikintu cya Bioconcentration	1.0	pH 8; Ubushyuhe: 25 ° C.	(1) ACD
Ikintu cya Bioconcentration	1.0	pH 9; Ubushyuhe: 25 ° C.	(1) ACD
Ikintu cya Bioconcentration	1.0	pH 10; Ubushyuhe: 25 ° C.	(1) ACD

Imiti

Agaciro Agaciro Imiterere Inkomoko

Koc 18.3 pH 1; Ubushyuhe: 25 ° C (1) ACD

Koc 18.3 pH 2; Ubushyuhe: 25 ° C (1) ACD

Koc 18.3 pH 3; Ubushyuhe: 25 ° C (1) ACD

Koc 18.3 pH 4; Ubushyuhe: 25 ° C (1) ACD

Koc 18.3 pH 5; Ubushyuhe: 25 ° C (1) ACD

Koc 18.1 pH 6; Ubushyuhe: 25 ° C (1) ACD

Koc 16.4 pH 7; Ubushyuhe: 25 ° C (1) ACD

Koc 8.56 pH 8; Ubushyuhe: 25 ° C (1) ACD

Koc 1.62 pH 9; Ubushyuhe: 25 ° C (1) ACD

Koc 1.0 pH 10; Ubushyuhe: 25 ° C (1) ACD

logD -0.21 pH 1; Ubushyuhe: 25 ° C (1) ACD

logD -0.21 pH 2; Ubushyuhe: 25 ° C (1) ACD

Umutungo	Agaciro	Imiterere	Inkomoko
logD	-0.21	pH 3; Ubushyuhe: 25 ° C.	(1) ACD
logD	-0.21	pH 4; Ubushyuhe: 25 ° C.	(1) ACD
logD	-0.21	pH 5; Ubushyuhe: 25 ° C.	(1) ACD
logD	-0.22	pH 6; Ubushyuhe: 25 ° C.	(1) ACD
logD	-0.26	pH 7; Ubushyuhe: 25 ° C.	(1) ACD
logD	-0.54	pH 8; Ubushyuhe: 25 ° C.	(1) ACD
logD	-1.26	pH 9; Ubushyuhe: 25 ° C.	(1) ACD
logD	-1.95	pH 10; Ubushyuhe: 25 ° C.	(1) ACD
logP	-0.212 ± 0.585	Ubushyuhe: 25 ° C.	(1) ACD
Mass Massins Solubility	0.13 g / L.	Ubushyuhe: 25 ° C.	(1) ACD
Gukemura ibibazo	0.13 g / L.	pH 1; Ubushyuhe: 25 ° C.	(1) ACD
Gukemura ibibazo	0.13 g / L.	pH 2; Ubushyuhe: 25 ° C.	(1) ACD
Gukemura ibibazo	0.13 g / L.	pH 3; Ubushyuhe: 25 ° C.	(1) ACD
Gukemura ibibazo	0.13 g / L.	pH 4; Ubushyuhe: 25 ° C.	(1) ACD
Gukemura ibibazo	0.13 g / L.	pH 5; Ubushyuhe: 25 ° C.	(1) ACD
Gukemura ibibazo	0.14 g / L.	pH 6; Ubushyuhe: 25 ° C.	(1) ACD
Gukemura ibibazo	0,15 g / L.	pH 7; Ubushyuhe: 25 ° C.	(1) ACD
Gukemura ibibazo	0.29 g / L.	pH 8; Ubushyuhe: 25 ° C.	(1) ACD
Gukemura ibibazo	1.5 g / L.	pH 9; Ubushyuhe: 25 ° C.	(1) ACD
Gukemura ibibazo	7.2 g / L.	pH 10; Ubushyuhe: 25 ° C.	(1) ACD
Gukemura ibibazo	0.14 g / L.	Amazi adafite ingufu pH 5.68; Ubushyuhe: 25 ° C.	(1) ACD
Molar Intrinsic Solubility	3.7 x 10-4 mol / L.	Ubushyuhe: 25 ° C.	(1) ACD
Amashanyarazi	3.7 x 10-4 mol / L.	pH 1; Ubushyuhe: 25 ° C.	(1) ACD
Amashanyarazi	3.7 x 10-4 mol / L.	pH 2; Ubushyuhe: 25 ° C.	(1) ACD
Amashanyarazi	3.7 x 10-4 mol / L.	pH 3; Ubushyuhe: 25 ° C.	(1) ACD
Amashanyarazi	3.7 x 10-4 mol / L.	pH 4; Ubushyuhe: 25 ° C.	(1) ACD
Amashanyarazi	3.7 x 10-4 mol / L.	pH 5; Ubushyuhe: 25 ° C.	(1) ACD
Amashanyarazi	3.8 x 10-4 mol / L.	pH 6; Ubushyuhe: 25 ° C.	(1) ACD
Amashanyarazi	4.2 x 10-4 mol / L.	pH 7; Ubushyuhe: 25 ° C.	(1) ACD
Amashanyarazi	8.0 x 10-4 mol / L.	pH 8; Ubushyuhe: 25 ° C.	(1) ACD
Amashanyarazi	4.2 x 10-3 mol / L.	pH 9; Ubushyuhe: 25 ° C.	(1) ACD
Amashanyarazi	0.020 mol / L.	pH 10; Ubushyuhe: 25 ° C.	(1) ACD

Umutungo	Agaciro	Imiterere	Inkomoko
Amashanyarazi	3.8 x 10-4 mol / L.	Amazi adafite ingufu pH 5.68; Ubushyuhe: 25 ° C.	(1) ACD
Uburemere bwa molekile	361.35
pKa	8.27 ± 0.10	Ubushyuhe bwinshi bwa Acide: 25 ° C.	(1) ACD
pKa	-1.66 ± 0.20	Ubushyuhe bwibanze: 25 ° C.	(1) ACD

Ubucucike

Umutungo	Agaciro	Imiterere	Inkomoko
Ubucucike	1.459 ± 0.06 g / cm3	Ubushyuhe: 20 ° C; Kanda: 760 Torr	(1) ACD
Umubumbe wa Molar	247.5 ± 3.0 cm3 / mol	Ubushyuhe: 20 ° C; Kanda: 760 Torr	(1) ACD

Lipinski

Umutungo	Agaciro	Imiterere	Inkomoko
Impapuro zishobora guhinduka	7		(1) ACD
H Abakira	9		(1) ACD
H Abaterankunga	4		(1) ACD
H Abaterankunga / Abemera Sum	13		(1) ACD
logP	-0.212 ± 0.585	Ubushyuhe: 25 ° C.	(1) ACD
Uburemere bwa molekile	361.35