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

Basic Information:

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Product Detail

Product Tags

Nyaya Yezvinhu

CAS Registry Nhamba

944268-75-1

Zvinhu Zvinokosha Zvemuviri	Value	Condition
Molecular Weight	361.35	-
Density (zvakafanotaurwa)	1.459±0.06 g/cm3	Tembiricha: 20 °C; Dhinda: 760 Torr
pKa (Zvakafanotaurwa)	8.27±0.10	Yakanyanya Acid Temp: 25 °C

Mamwe Mazita Nezviziviso

Canonical SMILES

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 Key

VBRYAGCUEXFMKM-BFHYXJOUSA-N

3 Mamwe Mazita eChinhu ichi

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

Properties iripo
Biological
Chemical
Density
Lipinski
Chimiro Chinoenderana

Biological

Property	Value	Condition	Source
Bioconcentration Factor	1.0	pH 1; Tembiricha: 25 °C	(1) ACD
Bioconcentration Factor	1.0	pH 2; Tembiricha: 25 °C	(1) ACD
Bioconcentration Factor	1.0	pH 3; Tembiricha: 25 °C	(1) ACD
Bioconcentration Factor	1.0	pH 4; Tembiricha: 25 °C	(1) ACD
Bioconcentration Factor	1.0	pH 5; Tembiricha: 25 °C	(1) ACD
Bioconcentration Factor	1.0	pH 6; Tembiricha: 25 °C	(1) ACD
Bioconcentration Factor	1.0	pH 7; Tembiricha: 25 °C	(1) ACD
Bioconcentration Factor	1.0	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 18.3 pH 1; Nguva: 25 °C (1) ACD

Koc 18.3 pH 2; Nguva: 25 °C (1) ACD

Koc 18.3 pH 3; Nguva: 25 °C (1) ACD

Koc 18.3 pH 4; Nguva: 25 °C (1) ACD

Koc 18.3 pH 5; Nguva: 25 °C (1) ACD

Koc 18.1 pH 6; Nguva: 25 °C (1) ACD

Koc 16.4 pH 7; Nguva: 25 °C (1) ACD

Koc 8.56 pH 8; Nguva: 25 °C (1) ACD

Koc 1.62 pH 9; Nguva: 25 °C (1) ACD

Koc 1.0 pH 10; Nguva: 25 °C (1) ACD

logD -0.21 pH 1; Nguva: 25 °C (1) ACD

logD -0.21 pH 2; Nguva: 25 °C (1) ACD

Property	Value	Condition	Source
logD	-0.21	pH 3; Tembiricha: 25 °C	(1) ACD
logD	-0.21	pH 4; Tembiricha: 25 °C	(1) ACD
logD	-0.21	pH 5; Tembiricha: 25 °C	(1) ACD
logD	-0.22	pH 6; Tembiricha: 25 °C	(1) ACD
logD	-0.26	pH 7; Tembiricha: 25 °C	(1) ACD
logD	-0.54	pH 8; Tembiricha: 25 °C	(1) ACD
logD	-1.26	pH 9; Tembiricha: 25 °C	(1) ACD
logD	-1.95	pH 10; Tembiricha: 25 °C	(1) ACD
logP	-0.212±0.585	Tembiricha: 25 °C	(1) ACD
Mass Intrinsic Solubility	0.13 g/L	Tembiricha: 25 °C	(1) ACD
Mass Solubility	0.13 g/L	pH 1; Tembiricha: 25 °C	(1) ACD
Mass Solubility	0.13 g/L	pH 2; Tembiricha: 25 °C	(1) ACD
Mass Solubility	0.13 g/L	pH 3; Tembiricha: 25 °C	(1) ACD
Mass Solubility	0.13 g/L	pH 4; Tembiricha: 25 °C	(1) ACD
Mass Solubility	0.13 g/L	pH 5; Tembiricha: 25 °C	(1) ACD
Mass Solubility	0.14 g/L	pH 6; Tembiricha: 25 °C	(1) ACD
Mass Solubility	0.15 g/L	pH 7; Tembiricha: 25 °C	(1) ACD
Mass Solubility	0.29 g/L	pH 8; Tembiricha: 25 °C	(1) ACD
Mass Solubility	1.5 g/L	pH 9; Tembiricha: 25 °C	(1) ACD
Mass Solubility	7.2 g/L	pH 10; Tembiricha: 25 °C	(1) ACD
Mass Solubility	0.14 g/L	Unbuffered Mvura pH 5.68; Tembiricha: 25 °C	(1) ACD
Molar Intrinsic Solubility	3.7 x 10-4 mol/L	Tembiricha: 25 °C	(1) ACD
Molar Solubility	3.7 x 10-4 mol/L	pH 1; Tembiricha: 25 °C	(1) ACD
Molar Solubility	3.7 x 10-4 mol/L	pH 2; Tembiricha: 25 °C	(1) ACD
Molar Solubility	3.7 x 10-4 mol/L	pH 3; Tembiricha: 25 °C	(1) ACD
Molar Solubility	3.7 x 10-4 mol/L	pH 4; Tembiricha: 25 °C	(1) ACD
Molar Solubility	3.7 x 10-4 mol/L	pH 5; Tembiricha: 25 °C	(1) ACD
Molar Solubility	3.8 x 10-4 mol/L	pH 6; Tembiricha: 25 °C	(1) ACD
Molar Solubility	4.2 x 10-4 mol/L	pH 7; Tembiricha: 25 °C	(1) ACD
Molar Solubility	8.0 x 10-4 mol/L	pH 8; Tembiricha: 25 °C	(1) ACD
Molar Solubility	4.2 x 10-3 mol/L	pH 9; Tembiricha: 25 °C	(1) ACD
Molar Solubility	0.020 mol/L	pH 10; Tembiricha: 25 °C	(1) ACD

Property	Value	Condition	Source
Molar Solubility	3.8 x 10-4 mol/L	Unbuffered Mvura pH 5.68; Tembiricha: 25 °C	(1) ACD
Molecular Weight	361.35
pKa	8.27±0.10	Yakanyanya Acid Temp: 25 °C	(1) ACD
pKa	-1.66±0.20	Yakanyanya Kunyanya Kudziya: 25 °C	(1) ACD

Density

Property	Value	Condition	Source
Density	1.459±0.06 g/cm3	Tembiricha: 20 °C; Dhinda: 760 Torr	(1) ACD
Molar Volume	247.5±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	-0.212±0.585	Tembiricha: 25 °C	(1) ACD
Molecular Weight	361.35