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

Pangunahing Impormasyon:

Detalye ng Produkto

Mga Tag ng Produkto

Detalye ng sangkap

CAS Registry Number

944268-75-1

Pangunahing Pisikal na Katangian	Halaga	Kundisyon
Molekular na Timbang	361.35	-
Densidad (Hula)	1.459±0.06 g/cm3	Temp: 20 °C; Pindutin ang: 760 Torr
pKa (Hula)	8.27±0.10	Pinakamaasim na Temp: 25 °C

Iba pang Pangalan at Identifier

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

Susi ng InChI

VBRYAGCUEXFMKM-BFHYXJOUSA-N

3 Iba pang Pangalan para sa Substansyang ito

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

Available ang mga property
Biyolohikal
Kemikal
Densidad
Lipinski
Kaugnay na Istruktura

Biyolohikal

Ari-arian	Halaga	Kundisyon	Pinagmulan
Salik ng Bioconcentration	1.0	pH 1; Temp: 25 °C	(1) ACD
Salik ng Bioconcentration	1.0	pH 2; Temp: 25 °C	(1) ACD
Salik ng Bioconcentration	1.0	pH 3; Temp: 25 °C	(1) ACD
Salik ng Bioconcentration	1.0	pH 4; Temp: 25 °C	(1) ACD
Salik ng Bioconcentration	1.0	pH 5; Temp: 25 °C	(1) ACD
Salik ng Bioconcentration	1.0	pH 6; Temp: 25 °C	(1) ACD
Salik ng Bioconcentration	1.0	pH 7; Temp: 25 °C	(1) ACD
Salik ng Bioconcentration	1.0	pH 8; Temp: 25 °C	(1) ACD
Salik ng Bioconcentration	1.0	pH 9; Temp: 25 °C	(1) ACD
Salik ng Bioconcentration	1.0	pH 10; Temp: 25 °C	(1) ACD

Kemikal

Pinagmulan ng Kundisyon ng Halaga ng Ari-arian

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

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

Ari-arian	Halaga	Kundisyon	Pinagmulan
Molar Solubility	3.8 x 10-4 mol/L	Unbuffered Water pH 5.68; Temp: 25 °C	(1) ACD
Molekular na Timbang	361.35
pKa	8.27±0.10	Pinakamaasim na Temp: 25 °C	(1) ACD
pKa	-1.66±0.20	Karamihan sa Pangunahing Temp: 25 °C	(1) ACD

Densidad

Ari-arian	Halaga	Kundisyon	Pinagmulan
Densidad	1.459±0.06 g/cm3	Temp: 20 °C; Pindutin ang: 760 Torr	(1) ACD
Dami ng Molar	247.5±3.0 cm3/mol	Temp: 20 °C; Pindutin ang: 760 Torr	(1) ACD

Lipinski

Ari-arian	Halaga	Kundisyon	Pinagmulan
Mga Malayang Naiikot na Bono	7		(1) ACD
H Mga Tatanggap	9		(1) ACD
H Mga Donor	4		(1) ACD
H Donor/Acceptor Sum	13		(1) ACD
logP	-0.212±0.585	Temp: 25 °C	(1) ACD
Molekular na Timbang	361.35