6-amino-9-benzyl-N-methyl-8-oxo-7H-purine-2-sulfonamide

C13H14N6O3S — CID 175036793

IUPAC6-amino-9-benzyl-N-methyl-8-oxo-7H-purine-2-sulfonamide
SMILESCNS(=O)(=O)c1nc(N)c2[nH]c(=O)n(Cc3ccccc3)c2n1
InChIInChI=1S/C13H14N6O3S/c1-15-23(21,22)12-17-10(14)9-11(18-12)19(13(20)16-9)7-8-5-3-2-4-6-8/h2-6,15H,7H2,1H3,(H,16,20)(H2,14,17,18)
InChIKeyIIGKCJKDPXWDAW-UHFFFAOYSA-N
MW334.36 g/mol
LogP-0.34
Rot. Bonds4

About 6-amino-9-benzyl-N-methyl-8-oxo-7H-purine-2-sulfonamide

6-amino-9-benzyl-N-methyl-8-oxo-7H-purine-2-sulfonamide (PubChem CID 175036793) has the molecular formula C13H14N6O3S and a molecular weight of 334.36 g/mol. Its IUPAC name is 6-amino-9-benzyl-N-methyl-8-oxo-7H-purine-2-sulfonamide.

Molecular Properties

Compound Name6-amino-9-benzyl-N-methyl-8-oxo-7H-purine-2-sulfonamide
PubChem CID175036793
Molecular FormulaC13H14N6O3S
Molecular Weight334.36 g/mol
Exact Mass334.08
IUPAC Name6-amino-9-benzyl-N-methyl-8-oxo-7H-purine-2-sulfonamide
SMILESCNS(=O)(=O)c1nc(N)c2[nH]c(=O)n(Cc3ccccc3)c2n1
InChIInChI=1S/C13H14N6O3S/c1-15-23(21,22)12-17-10(14)9-11(18-12)19(13(20)16-9)7-8-5-3-2-4-6-8/h2-6,15H,7H2,1H3,(H,16,20)(H2,14,17,18)
InChIKeyIIGKCJKDPXWDAW-UHFFFAOYSA-N
XLogP-0.34
TPSA135.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.36
LogP ≤ 5-0.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

6-amino-9-benzyl-2-(2-methoxyethylsulfonimidoyl)-7H-purin-8-one
CID 163407800
6-amino-9-benzyl-N-methyl-8-oxo-7H-purine-2-carboxamide
CID 11977603
N-(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)-2-methoxyethanesulfonamide
CID 172865035
4-[[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)-oxo-propyl-λ6-sulfanylidene]amino]-4-oxobutanoic acid
CID 122683491
ethyl 4-[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)sulfonyloxy]butanoate
CID 174478542
6-amino-9-benzyl-2-(2-hydroxyethylamino)-7H-purin-8-one
CID 160881281
6-amino-9-benzyl-2-butyl-7H-purin-8-one
CID 11779385
6-amino-9-benzyl-N-ethyl-8-oxo-7H-purine-2-carboxamide
CID 11977604
4-[[6-amino-8-oxo-2-(propylsulfonimidoyl)-7H-purin-9-yl]methyl]benzamide
CID 122671697
6-amino-9-benzyl-2-(methylsulfanylmethylsulfanyl)-7H-purin-8-one
CID 18332763
6-amino-9-benzyl-8-oxo-7H-purine-2-sulfinic acid;propane
CID 175066439
6-amino-9-benzyl-2-pyrazol-1-yl-7H-purin-8-one
CID 71559053

Frequently Asked Questions

What is the IUPAC name of 6-amino-9-benzyl-N-methyl-8-oxo-7H-purine-2-sulfonamide?
The IUPAC name of 6-amino-9-benzyl-N-methyl-8-oxo-7H-purine-2-sulfonamide (CID 175036793) is 6-amino-9-benzyl-N-methyl-8-oxo-7H-purine-2-sulfonamide.
What is the SMILES notation for 6-amino-9-benzyl-N-methyl-8-oxo-7H-purine-2-sulfonamide?
The canonical SMILES for 6-amino-9-benzyl-N-methyl-8-oxo-7H-purine-2-sulfonamide is CNS(=O)(=O)c1nc(N)c2[nH]c(=O)n(Cc3ccccc3)c2n1.
What is the InChIKey of 6-amino-9-benzyl-N-methyl-8-oxo-7H-purine-2-sulfonamide?
The InChIKey is IIGKCJKDPXWDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N6O3S/c1-15-23(21,22)12-17-10(14)9-11(18-12)19(13(20)16-9)7-8-5-3-2-4-6-8/h2-6,15H,7H2,1H3,(H,16,20)(H2,14,17,18).
What are the key properties of 6-amino-9-benzyl-N-methyl-8-oxo-7H-purine-2-sulfonamide?
6-amino-9-benzyl-N-methyl-8-oxo-7H-purine-2-sulfonamide has a molecular weight of 334.36 g/mol, XLogP of -0.34, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-9-benzyl-N-methyl-8-oxo-7H-purine-2-sulfonamide is sourced from PubChem (CID 175036793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).