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9H-Purin-2-amine,N-[(4-methoxyphenyl)diphenylmethyl]-9-[(1S,3R,4S)-2-methylene-4-(phenylmethoxy)-3-[(phenylmethoxy)methyl]cyclopentyl]-6-(phenylmethoxy)- (142217-80-9)

Identification
Name:9H-Purin-2-amine,N-[(4-methoxyphenyl)diphenylmethyl]-9-[(1S,3R,4S)-2-methylene-4-(phenylmethoxy)-3-[(phenylmethoxy)methyl]cyclopentyl]-6-(phenylmethoxy)-
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);
CAS:142217-80-9
Molecular Formula: C53H49N5O4
Molecular Weight: 819.99
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
Molecular Structure: (C53H49N5O4) 9H-Purin-2-amine,N-[(4-methoxyphenyl)diphenylmethyl]-9-[2-methylene-4-(phenylmethoxy)-3-[(phenylmeth...
Properties
Density:1.19g/cm3
Refractive index:1.635
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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