CAS 158982-15-1 | Ethanol, 2-[[9-(1-methylethyl)-6-[(phenylmethyl)amino]-9H-purin-2-yl]amino]- | CAS Number 158982-15-1

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158982-15-1 | Ethanol, 2-[[9-(1-methylethyl)-6-[(phenylmethyl)amino]-9H-purin-2-yl]amino]-

CAS No: 158982-15-1 Catalog No: AG001R2E MDL No:

Product Description

Catalog Number:

AG001R2E

Chemical Name:

Ethanol, 2-[[9-(1-methylethyl)-6-[(phenylmethyl)amino]-9H-purin-2-yl]amino]-

CAS Number:

158982-15-1

Molecular Formula:

C17H22N6O

Molecular Weight:

326.3962

IUPAC Name:

2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]ethanol

InChI:

InChI=1S/C17H22N6O/c1-12(2)23-11-20-14-15(19-10-13-6-4-3-5-7-13)21-17(18-8-9-24)22-16(14)23/h3-7,11-12,24H,8-10H2,1-2H3,(H2,18,19,21,22)

InChI Key:

WHDJEAZLMYPLGL-UHFFFAOYSA-N

SMILES:

OCCNc1nc(NCc2ccccc2)c2c(n1)n(cn2)C(C)C

Properties

Complexity:

376

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

326.186g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

326.404g/mol

Monoisotopic Mass:

326.186g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

87.9A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

2.2

Literature

Title	Journal
Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis.	Bioorganic & medicinal chemistry letters 20101101
Inhibition of human immunodeficiency virus type-1 by cdk inhibitors.	AIDS research and therapy 20100101