-
Name
6-(Benzyloxy)-9-((1S,3R,3S)-4-(benzyloxy)-3-(benzyloxymethyl)-2-methylenecyclopentyl)-N-((4-methoxyphenyl)diphenylmethyl)-9H-purin-2-amine
- EINECS 1806241-263-5
- CAS No. 142217-80-9
- Article Data4
- CAS DataBase
- Density 1.19 g/cm3
- Solubility
- Melting Point
- Formula C53H49N5O4
- Boiling Point
- Molecular Weight 820.003
- Flash Point
- Transport Information
- Appearance
- Safety
- Risk Codes
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Molecular Structure
- Hazard Symbols
- Synonyms 9H-Purin-2-amine,N-[(4-methoxyphenyl)diphenylmethyl]-9-[2-methylene-4-(phenylmethoxy)-3-[(phenylmethoxy)methyl]cyclopentyl]-6-(phenylmethoxy)-,[1S-(1a,3a,4b)]- (9CI);
- PSA 92.55000
- LogP 10.81030
6-(Benzyloxy)-9-((1S,3R,3S)-4-(benzyloxy)-3-(benzyloxymethyl)-2-methylenecyclopentyl)-N-((4-methoxyphenyl)diphenylmethyl)-9H-purin-2-amine Specification
The 6-(Benzyloxy)-9-((1S,3R,3S)-4-(benzyloxy)-3-(benzyloxymethyl)-2-methylenecyclopentyl)-N-((4-methoxyphenyl)diphenylmethyl)-9H-purin-2-amine, with its CAS registry number 142217-80-9, has the systematic name of 6-benzyloxy-9-[(1R,3R)-4-benzyloxy-3-(benzyloxymethyl)-2-methylene-cyclopentyl]-N-[(4-methoxyphenyl)-diphenyl-methyl]purin-2-amine.
The characteristics of this chemical are as below: (1)ACD/LogP: 11.00; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 10.99; (4)ACD/LogD (pH 7.4): 11; (5)#H bond acceptors: 9; (6)#H bond donors: 1; (7)#Freely Rotating Bonds: 16; (8)Polar Surface Area: 92.55 ; (9)Index of Refraction: 1.635; (10)Molar Refractivity: 245.76 cm3; (11)Molar Volume: 685.6 cm3; (12)Polarizability: 97.43 10-24cm3; (13)Surface Tension: 47.2 dyne/cm; (14)Density: 1.19 g/cm3.
In addition, you could convert the following datas into the molecular structure:
(1)SMILES:COc1ccc(cc1)C(c2ccccc2)(c3ccccc3)Nc4nc5c(c(n4)OCc6ccccc6)ncn5[C@@H]7CC([C@H](C7=C)COCc8ccccc8)OCc9ccccc9
(2)InChI:InChI=1/C53H49N5O4/c1-38-46(36-60-33-39-18-8-3-9-19-39)48(61-34-40-20-10-4-11-21-40)32-47(38)58-37-54-49-50(58)55-52(56-51(49)62-35-41-22-12-5-13-23-41)57-53(42-24-14-6-15-25-42,43-26-16-7-17-27-43)44-28-30-45(59-2)31-29-44/h3-31,37,46-48H,1,32-36H2,2H3,(H,55,56,57)/t46-,47+,48?/m0/s1
(3)InChIKey:OXHGMTPGAFKZHK-VRZSLFMVBX
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