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

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

Fampahafantarana fototra:

Alefaso mailaka aminay

Product Detail

Tags vokatra

Tsipirian'ny akora

CAS rejistra laharana

944268-75-1

Toetra ara-batana fototra	sarobidy	toe-javatra
Lanja molekiola	361.35	-
Density (voavinavina)	1,459±0,06 g/cm3	Mafana: 20 °C; Press: 760 Torr
pKa (voavinavina)	8.27±0.10	Mafana asidra indrindra: 25 °C

Anarana sy famantarana hafa

Canonical SMILES

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

SMILES Isomerique

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 Key

VBRYAGCUEXFMKM-BFHYXJOUSA-N

3 Anarana hafa ho an'ity akora ity

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

Properties misy
niteraka
simika
hakitroky
Lipinski
Structure Related

niteraka

NY FANANANA	sarobidy	toe-javatra	Source
Bioconcentration Factor	1.0	pH 1; Mafana: 25 °C	(1) ACD
Bioconcentration Factor	1.0	pH 2; Mafana: 25 °C	(1) ACD
Bioconcentration Factor	1.0	pH 3; Mafana: 25 °C	(1) ACD
Bioconcentration Factor	1.0	pH 4; Mafana: 25 °C	(1) ACD
Bioconcentration Factor	1.0	pH 5; Mafana: 25 °C	(1) ACD
Bioconcentration Factor	1.0	pH 6; Mafana: 25 °C	(1) ACD
Bioconcentration Factor	1.0	pH 7; Mafana: 25 °C	(1) ACD
Bioconcentration Factor	1.0	pH 8; Mafana: 25 °C	(1) ACD
Bioconcentration Factor	1.0	pH 9; Mafana: 25 °C	(1) ACD
Bioconcentration Factor	1.0	pH 10; Mafana: 25 °C	(1) ACD

simika

Loharanon'ny toe-piainana sandan'ny fananana

Koc 18,3 pH 1; Temp: 25 °C (1) ACD

Koc 18,3 pH 2; Temp: 25 °C (1) ACD

Koc 18,3 pH 3; Temp: 25 °C (1) ACD

Koc 18,3 pH 4; Temp: 25 °C (1) ACD

Koc 18,3 pH 5; Temp: 25 °C (1) ACD

Koc 18,1 pH 6; Temp: 25 °C (1) ACD

Koc 16,4 pH 7; Temp: 25 °C (1) ACD

Koc 8,56 pH 8; Temp: 25 °C (1) ACD

Koc 1,62 pH 9; Temp: 25 °C (1) ACD

Koc 1,0 pH 10; Temp: 25 °C (1) ACD

logD -0,21 pH 1; Temp: 25 °C (1) ACD

logD -0,21 pH 2; Temp: 25 °C (1) ACD

NY FANANANA	sarobidy	toe-javatra	Source
logD	-0.21	pH 3; Mafana: 25 °C	(1) ACD
logD	-0.21	pH 4; Mafana: 25 °C	(1) ACD
logD	-0.21	pH 5; Mafana: 25 °C	(1) ACD
logD	-0.22	pH 6; Mafana: 25 °C	(1) ACD
logD	-0.26	pH 7; Mafana: 25 °C	(1) ACD
logD	-0.54	pH 8; Mafana: 25 °C	(1) ACD
logD	-1.26	pH 9; Mafana: 25 °C	(1) ACD
logD	-1.95	pH 10; Mafana: 25 °C	(1) ACD
logP	-0,212±0,585	Mafana: 25 °C	(1) ACD
Faobe Intrinsic Solubility	0,13 g/L	Mafana: 25 °C	(1) ACD
Mass Solubility	0,13 g/L	pH 1; Mafana: 25 °C	(1) ACD
Mass Solubility	0,13 g/L	pH 2; Mafana: 25 °C	(1) ACD
Mass Solubility	0,13 g/L	pH 3; Mafana: 25 °C	(1) ACD
Mass Solubility	0,13 g/L	pH 4; Mafana: 25 °C	(1) ACD
Mass Solubility	0,13 g/L	pH 5; Mafana: 25 °C	(1) ACD
Mass Solubility	0,14 g/L	pH 6; Mafana: 25 °C	(1) ACD
Mass Solubility	0,15 g/L	pH 7; Mafana: 25 °C	(1) ACD
Mass Solubility	0,29 g/L	pH 8; Mafana: 25 °C	(1) ACD
Mass Solubility	1,5 g/L	pH 9; Mafana: 25 °C	(1) ACD
Mass Solubility	7,2 g/L	pH 10; Mafana: 25 °C	(1) ACD
Mass Solubility	0,14 g/L	Rano tsy voatsindrona pH 5.68; Mafana: 25 °C	(1) ACD
Molar intrinsic solubility	3,7 x 10-4 mol/L	Mafana: 25 °C	(1) ACD
Molar Solubility	3,7 x 10-4 mol/L	pH 1; Mafana: 25 °C	(1) ACD
Molar Solubility	3,7 x 10-4 mol/L	pH 2; Mafana: 25 °C	(1) ACD
Molar Solubility	3,7 x 10-4 mol/L	pH 3; Mafana: 25 °C	(1) ACD
Molar Solubility	3,7 x 10-4 mol/L	pH 4; Mafana: 25 °C	(1) ACD
Molar Solubility	3,7 x 10-4 mol/L	pH 5; Mafana: 25 °C	(1) ACD
Molar Solubility	3,8 x 10-4 mol/L	pH 6; Mafana: 25 °C	(1) ACD
Molar Solubility	4,2 x 10-4 mol/L	pH 7; Mafana: 25 °C	(1) ACD
Molar Solubility	8,0 x 10-4 mol/L	pH 8; Mafana: 25 °C	(1) ACD
Molar Solubility	4,2 x 10-3 mol/L	pH 9; Mafana: 25 °C	(1) ACD
Molar Solubility	0,020 mol/L	pH 10; Mafana: 25 °C	(1) ACD

NY FANANANA	sarobidy	toe-javatra	Source
Molar Solubility	3,8 x 10-4 mol/L	Rano tsy voatsindrona pH 5.68; Mafana: 25 °C	(1) ACD
Lanja molekiola	361.35
pKa	8.27±0.10	Mafana asidra indrindra: 25 °C	(1) ACD
pKa	-1.66±0.20	Ny mari-pana fototra indrindra: 25 °C	(1) ACD

hakitroky

NY FANANANA	sarobidy	toe-javatra	Source
hakitroky	1,459±0,06 g/cm3	Mafana: 20 °C; Press: 760 Torr	(1) ACD
Boky molar	247.5±3.0 cm3/mol	Mafana: 20 °C; Press: 760 Torr	(1) ACD

Lipinski

NY FANANANA	sarobidy	toe-javatra	Source
Fatorana azo ahodina malalaka	7		(1) ACD
H Acceptors	9		(1) ACD
H Mpanome	4		(1) ACD
H Donor/Acceptor Sum	13		(1) ACD
logP	-0,212±0,585	Mafana: 25 °C	(1) ACD
Lanja molekiola	361.35