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6-(Benzyloxy)-9-((1S,3R,3S)-4-(benzyloxy)-3-(benzyloxymethyl)-2-methylenecyclopentyl)-N-((4-methoxyphenyl)diphenylmethyl)-9H-purin-2-amine structure
6-(Benzyloxy)-9-((1S,3R,3S)-4-(benzyloxy)-3-(benzyloxymethyl)-2-methylenecyclopentyl)-N-((4-methoxyphenyl)diphenylmethyl)-9H-purin-2-amine structure

6-(Benzyloxy)-9-((1S,3R,3S)-4-(benzyloxy)-3-(benzyloxymethyl)-2-methylenecyclopentyl)-N-((4-methoxyphenyl)diphenylmethyl)-9H-purin-2-amine

Iupac Name:N-[(4-methoxyphenyl)-diphenylmethyl]-9-[(1S,3S)-2-methylidene-4-phenylmethoxy-3-(phenylmethoxymethyl)cyclopentyl]-6-phenylmethoxypurin-2-amine
CAS No.: 142217-80-9
Molecular Weight:820.006
Modify Date.: 2022-10-26 20:25
1. Names and Identifiers
1.1 Name
6-(Benzyloxy)-9-((1S,3R,3S)-4-(benzyloxy)-3-(benzyloxymethyl)-2-methylenecyclopentyl)-N-((4-methoxyphenyl)diphenylmethyl)-9H-purin-2-amine
1.2 Synonyms

[1S-(1α,3α,4β)]-N-[(4-Methoxyphenyl)diphenyl-Methyl]-6-(phenylMethoxy)-9-[2-Methylene-4-(phenylMethoxy)-3-[(phenylMethoxy)Methyl]-cyclopentyl]-9H-purin-2-aMine 6-(Benzyloxy)-9-((1S,3S)-4-(benzyloxy)-3-((benzyloxy)methyl)-2-methylenecyclopentyl)-N-((4-methoxyph 6-(Benzyloxy)-9-((1S,3S)-4-(benzyloxy)-3-((benzyloxy)methyl)-2-methylenecyclopentyl)-N-((4-methoxyphenyl)diphenylmethyl)-9H-purin-2-amine 6-(benzyloxy)-9-(1S,3R,3S)-4-(benzyloxy)_3-(benzyoxymethyl)-2-methylenecyclopentyl)-N-N -(4-methyoxyphenyl)diaphenylmethyl)-9H-purin-2-amino 6-(Benzyloxy)-9-(1S,3R,3S)-4-(benzyloxy)-3-(benzyoxymethyl)-2-methylenecyclopentyl)-N-N-(4-methyoxyphenyl)diaphenylmethyl)-9H-purin-2-amine 6-(Benzyloxy)-9-{(1S,3S)-4-(benzyloxy)-3-[(benzyloxy)methyl]-2-methylenecyclopentyl}-N-[(4-methoxyphenyl)(diphenyl)methyl]-9H-purin-2-amine 9H-Purin-2-amine, N-[(4-methoxyphenyl)diphenylmethyl]-9-[(1S,3S)-2-methylene-4-(phenylmethoxy)-3-[(phenylmethoxy)methyl]cyclopentyl]-6-(phenylmethoxy)- Entecavir Impurity 15 Entecavir interMediate 7 Entecavir InterMediate VII Entecavir-7 I06-2209 N-[(4-Methoxyphenyl)diphenylMethyl]-9-[(1S,3R,4S)-2-Methylene-4-(benzyloxy)-3-[(benzyloxy)Methyl]cyclopentyl]-6-(benzyloxy)-9H-Purin-2-aMine

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1.3 CAS No.
142217-80-9
1.4 CID
46863912
1.5 EINECS(EC#)
1806241-263-5
1.6 Molecular Formula
C53H49N5O4 (isomer)
1.7 Inchi
InChI=1S/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?/m1/s1
1.8 InChIkey
OXHGMTPGAFKZHK-SHRDPCBYSA-N
1.9 Canonical Smiles
COC1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)NC4=NC5=C(C(=N4)OCC6=CC=CC=C6)N=CN5C7CC(C(C7=C)COCC8=CC=CC=C8)OCC9=CC=CC=C9
1.10 Isomers Smiles
COC1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)NC4=NC5=C(C(=N4)OCC6=CC=CC=C6)N=CN5[C@H]7CC([C@@H](C7=C)COCC8=CC=CC=C8)OCC9=CC=CC=C9
2. Properties
2.1 Density
1.19
2.1 Refractive index
1.635
2.1 Precise Quality
819.37800
2.1 PSA
92.55000
2.1 logP
10.81030
2.1 Chemical Properties
White powder 6-(Benzyloxy)-9-((1S,3R,3S)-4-(benzyloxy)-3-(benzyloxymethyl)-2-methylenecyclopentyl)-N-((4-methoxyphenyl)diphenylmethyl)-9H-purin-2-amineSupplier
2.2 pKa
3.08±0.30(Predicted)
2.3 StorageTemp
Keep in dark place,Inert atmosphere,Room temperature
3. Safety and Handling
3.1 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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4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

7. Other Information
7.0 Chemical Properties
White powder
8. Computational chemical data
  • Molecular Weight: 820.006g/mol
  • Molecular Formula: C53H49N5O4
  • Compound Is Canonicalized: True
  • XLogP3-AA: 10.2
  • Exact Mass: 819.37845506
  • Monoisotopic Mass: 819.37845506
  • Complexity: 1310
  • Rotatable Bond Count: 17
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 8
  • Topological Polar Surface Area: 92.6
  • Heavy Atom Count: 62
  • Defined Atom Stereocenter Count: 2
  • Undefined Atom Stereocenter Count: 1
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
  • CACTVS Substructure Key Fingerprint: AAADcfB/uAAAAAAAAAAAAAAAAAAAAeIAAAA8YMGDAAAAAFgB/AAAHgAQAAAADbzhnwY39r/MFACgAyZjZASCiC0xcKAJ2CAvXJiObiLE+VufPCjvwBvYqCew0PMOoAAAAAAAAABAAAAAAAAAACEABAAAAA==
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  • Purity:99%Packing: 200kg/bag FOB
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