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1H-Pyrazolo[3,4-d]pyrimidin-4-amine,1-(2-deoxy-b-D-erythro-pentofuranosyl)-

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Name

1H-Pyrazolo[3,4-d]pyrimidin-4-amine,1-(2-deoxy-b-D-erythro-pentofuranosyl)-

EINECS N/A
CAS No. 17318-21-7 Density 1.91 g/cm3
PSA 119.31000 LogP -0.36960
Solubility N/A Melting Point N/A
Formula C10H13N5O3 Boiling Point 599.3 °C at 760 mmHg
Molecular Weight 251.245 Flash Point 316.2 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 17318-21-7 (4-AMINO-1-PYRAZOLO[3,4-D]PYRIMIDINYL 2'-DEOXYRIBONUCLEOSIDE) Hazard Symbols N/A
Synonyms

1H-Pyrazolo[3,4-d]pyrimidine,4-amino-1-(2-deoxy-b-D-erythro-pentofuranosyl)- (7CI,8CI);4-Amino-1-(2-deoxy-b-D-erythro-pentofuranosyl)-1H-pyrazolo[3,4-d]pyrimidine;4-Amino-1-pyrazolo[3,4-d]pyrimidinyl 2'-deoxyribonucleoside;8-Aza-7-deaza-2'-deoxyadenosine;NSC 69921;Super A;1-(2-deoxypentofuranosyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine;4-Amino-1-(2-deoxypentofuranosyl)-1H-pyrazolo(3,4-d)pyrimidine;

Article Data 9

1H-Pyrazolo[3,4-d]pyrimidin-4-amine,1-(2-deoxy-b-D-erythro-pentofuranosyl)- Specification

The 1H-Pyrazolo[3,4-d]pyrimidin-4-amine,1-(2-deoxy-b-D-erythro-pentofuranosyl)-, with the CAS registry number 17318-21-7, has the systematic name of 1-(2-deoxypentofuranosyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine. And the molecular formula of the chemical is C10H13N5O3.

The characteristics of 1H-Pyrazolo[3,4-d]pyrimidin-4-amine,1-(2-deoxy-b-D-erythro-pentofuranosyl)- are as followings: (1)ACD/LogP: -1.42; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 3.97; (6)ACD/KOC (pH 7.4): 4; (7)#H bond acceptors: 8; (8)#H bond donors: 4; (9)#Freely Rotating Bonds: 4; (10)Polar Surface Area: 74.53 Å2; (11)Index of Refraction: 1.863; (12)Molar Refractivity: 59.1 cm3; (13)Molar Volume: 130.8 cm3; (14)Polarizability: 23.43×10-24cm3; (15)Surface Tension: 93.6 dyne/cm; (16)Density: 1.91 g/cm3; (17)Flash Point: 316.2 °C; (18)Enthalpy of Vaporization: 93.82 kJ/mol; (19)Boiling Point: 599.3 °C at 760 mmHg; (20)Vapour Pressure: 3.29E-15 mmHg at 25°C. 

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: n2cc1c(ncnc1n2C3OC(C(O)C3)CO)N
(2)InChI: InChI=1/C10H13N5O3/c11-9-5-2-14-15(10(5)13-4-12-9)8-1-6(17)7(3-16)18-8/h2,4,6-8,16-17H,1,3H2,(H2,11,12,13)
(3)InChIKey: GQDCTRKQKKYCHJ-UHFFFAOYAQ 

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