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142217-78-5

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Basic Information
CAS No.: 142217-78-5
Name: (2R,3S,5S)-3-(Benzyloxy)-5-[2-[[(4-methoxyphenyl)diphenylmethyl]amino]-6-(phenylmethoxy)-9H-purin-9-yl]-2-(benzyloxymethyl)cyclopentanol
Article Data: 2
Molecular Structure:
Molecular Structure of 142217-78-5 ((2R,3S,5S)-3-(Benzyloxy)-5-[2-[[(4-methoxyphenyl)diphenylmethyl]amino]-6-(phenylmethoxy)-9H-purin-9-yl]-2-(benzyloxymethyl)cyclopentanol)
Formula: C52H49N5O5
Molecular Weight: 823.992
Synonyms: Entecavir-4
EINECS: 1308068-626-2
Density: 1.23 g/cm3
Appearance: Colorless transparent liquid
PSA: 112.78000
LogP: 9.61500
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Specification

The CAS register number of (2R,3S,5S)-3-(Benzyloxy)-5-[2-[[(4-methoxyphenyl)diphenylmethyl]amino]-6-(phenylmethoxy)-9H-purin-9-yl]-2-(benzyloxymethyl)cyclopentanol is 142217-78-5. It also can be called as (2R,3S,5S)-3-(Benzyloxy)-5-[6-(benzyloxy)-2-{[(4-methoxyphenyl)(diphenyl)methyl]amino}-9H-purin-9-yl]-2-[(benzyloxy)methyl]cyclopentanol and the systematic name about this chemical is cyclopentanol, 5-[2-[[(4-methoxyphenyl)diphenylmethyl]amino]-6-(phenylmethoxy)-9H-purin-9-yl]-3-(phenylmethoxy)-2-[(phenylmethoxy)methyl]-, (2R,3S,5S)-. The molecular formula about this chemical is C52H49N5O5 and the molecular weight is 823.98.

Physical properties about (2R,3S,5S)-3-(Benzyloxy)-5-[2-[[(4-methoxyphenyl)diphenylmethyl]amino]-6-(phenylmethoxy)-9H-purin-9-yl]-2-(benzyloxymethyl)cyclopentanol are: (1)ACD/LogP: 9.99; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 9.97; (4)ACD/LogD (pH 7.4): 9.99; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 6147502; (8)ACD/KOC (pH 7.4): 6474032.5; (9)#H bond acceptors: 10; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 17; (12)Polar Surface Area: 112.78Å2; (13)Index of Refraction: 1.645; (14)Molar Refractivity: 242.19 cm3; (15)Molar Volume: 667.6 cm3; (16)Polarizability: 96.01x10-24cm3; (17)Surface Tension: 49.5 dyne/cm.

You can still convert the following datas into molecular structure:
(1)SMILES: COc1ccc(cc1)C(c2ccccc2)(c3ccccc3)Nc4nc5c(c(n4)OCc6ccccc6)ncn5[C@H]7C[C@@H]([C@@H](C7O)COCc8ccccc8)OCc9ccccc9
(2)InChI: InChI=1/C52H49N5O5/c1-59-43-29-27-42(28-30-43)52(40-23-13-5-14-24-40,41-25-15-6-16-26-41)56-51-54-49-47(50(55-51)62-34-39-21-11-4-12-22-39)53-36-57(49)45-31-46(61-33-38-19-9-3-10-20-38)44(48(45)58)35-60-32-37-17-7-2-8-18-37/h2-30,36,44-46,48,58H,31-35H2,1H3,(H,54,55,56)/t44-,45-,46-,48?/m0/s1
(3)InChIKey: ZLWZEFPIJWNPCO-WCYZHHTABC
(4)Std. InChI: InChI=1S/C52H49N5O5/c1-59-43-29-27-42(28-30-43)52(40-23-13-5-14-24-40,41-25-15-6-16-26-41)56-51-54-49-47(50(55-51)62-34-39-21-11-4-12-22-39)53-36-57(49)45-31-46(61-33-38-19-9-3-10-20-38)44(48(45)58)35-60-32-37-17-7-2-8-18-37/h2-30,36,44-46,48,58H,31-35H2,1H3,(H,54,55,56)/t44-,45-,46-,48?/m0/s1
(5)Std. InChIKey: ZLWZEFPIJWNPCO-WCYZHHTASA-N