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Basic Information
CAS No.: 61716-00-5
Name: methylene-2-azido-6-benzylaminopurine
Molecular Structure:
Molecular Structure of 61716-00-5 (methylene-2-azido-6-benzylaminopurine)
Formula: C12H10N8
Molecular Weight: 266.26
Synonyms: 1H-Purin-6-amine,2-azido-N-(phenylmethyl)- (9CI);2-Azido-6-benzylaminopurine;2-Azido-N6-benzyladenine;2-azido-N-benzyl-7H-purin-6-amine;Methylene-2-azido-6-benzylaminopurine;MABAP;1H-Purin-6-amine, 2-azido-N-(phenylmethyl)-;
PSA: 116.24000
LogP: 2.90326
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Specification

The 2-Azido-6-benzylaminopurine, with the CAS registry number 61716-00-5, has the systematic name and IUPAC name of 2-azido-N-benzyl-7H-purin-6-amine. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C12H10N8.

The characteristics of 2-Azido-6-benzylaminopurine are as followings: (1)ACD/LogP: -0.53; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.54; (4)ACD/LogD (pH 7.4): -0.54; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 12.18; (8)ACD/KOC (pH 7.4): 12.05; (9)#H bond acceptors: 8; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 59.2 Å2.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: [N-]=[N+]=N\c1nc(c2c(n1)ncn2)NCc3ccccc3
(2)InChI: InChI=1/C12H10N8/c13-20-19-12-17-10(9-11(18-12)16-7-15-9)14-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,14,15,16,17,18)
(3)InChIKey: SRDYZYPCNSKEHD-UHFFFAOYAK