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7H-Pyrrolo[2,3-d]pyrimidin-4-amine,7-(2-deoxy-b-D-erythro-pentofuranosyl)-

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Name

7H-Pyrrolo[2,3-d]pyrimidin-4-amine,7-(2-deoxy-b-D-erythro-pentofuranosyl)-

EINECS
CAS No. 60129-59-1 Density 1.75 g/cm3
Solubility Melting Point
Formula C11H14N4O3 Boiling Point 601.3 °C at 760 mmHg
Molecular Weight 250.25 Flash Point 317.5 °C
Transport Information Appearance
Safety Risk Codes
Molecular Structure Molecular Structure of 60129-59-1 (7H-Pyrrolo[2,3-d]pyrimidin-4-amine,7-(2-deoxy-b-D-erythro-pentofuranosyl)-) Hazard Symbols
Synonyms

7H-Pyrrolo[2,3-d]pyrimidine,4-amino-7-(2-deoxy-b-D-erythro-pentofuranosyl)- (7CI);2'-Deoxytubercidin;2'-Deoxyxylotubercidin;7-Deaza-2'-deoxyadenosine;7-Deazadeoxyadenosine;Deoxytubercidin;

 

7H-Pyrrolo[2,3-d]pyrimidin-4-amine,7-(2-deoxy-b-D-erythro-pentofuranosyl)- Specification

The 7H-Pyrrolo[2,3-d]pyrimidin-4-amine,7-(2-deoxy-b-D-erythro-pentofuranosyl)-, with CAS registry number 60129-59-1, has the systematic name of 7-(2-deoxy-D-erythro-pentofuranosyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine. Besides this, it is also called 7-Deaza-2'-deoxyadenosine. And the chemical formula of this chemical is C11H14N4O3.

Physical properties of 7H-Pyrrolo[2,3-d]pyrimidin-4-amine,7-(2-deoxy-b-D-erythro-pentofuranosyl)-: (1)ACD/LogP: -0.71; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.85; (4)ACD/LogD (pH 7.4): -0.72; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 7.13; (8)ACD/KOC (pH 7.4): 9.7; (9)#H bond acceptors: 7; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 61.64 Å2; (13)Index of Refraction: 1.797; (14)Molar Refractivity: 60.66 cm3; (15)Molar Volume: 142.2 cm3; (16)Polarizability: 24.04×10-24cm3; (17)Surface Tension: 80.4 dyne/cm; (18)Density: 1.75 g/cm3; (19)Flash Point: 317.5 °C; (20)Enthalpy of Vaporization: 94.09 kJ/mol; (21)Boiling Point: 601.3 °C at 760 mmHg; (22)Vapour Pressure: 2.62E-15 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: OC[C@H]3OC(n2ccc1c(ncnc12)N)C[C@@H]3O
(2)InChI: InChI=1/C11H14N4O3/c12-10-6-1-2-15(11(6)14-5-13-10)9-3-7(17)8(4-16)18-9/h1-2,5,7-9,16-17H,3-4H2,(H2,12,13,14)/t7-,8+,9?/m0/s1
(3)InChIKey: NIJSNUNKSPLDTO-ZQTLJVIJBA
(4)Std. InChI: InChI=1S/C11H14N4O3/c12-10-6-1-2-15(11(6)14-5-13-10)9-3-7(17)8(4-16)18-9/h1-2,5,7-9,16-17H,3-4H2,(H2,12,13,14)/t7-,8+,9?/m0/s1
(5)Std. InChIKey: NIJSNUNKSPLDTO-ZQTLJVIJSA-N

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