N-(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)-2-methoxyethanesulfonamide

C15H18N6O4S — CID 172865035

IUPACN-(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)-2-methoxyethanesulfonamide
SMILESCOCCS(=O)(=O)Nc1nc(N)c2[nH]c(=O)n(Cc3ccccc3)c2n1
InChIInChI=1S/C15H18N6O4S/c1-25-7-8-26(23,24)20-14-18-12(16)11-13(19-14)21(15(22)17-11)9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,17,22)(H3,16,18,19,20)
InChIKeyZWIAPAKNGCZFHO-UHFFFAOYSA-N
MW378.41 g/mol
LogP0.14
Rot. Bonds7

About N-(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)-2-methoxyethanesulfonamide

N-(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)-2-methoxyethanesulfonamide (PubChem CID 172865035) has the molecular formula C15H18N6O4S and a molecular weight of 378.41 g/mol. Its IUPAC name is N-(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)-2-methoxyethanesulfonamide.

Molecular Properties

Compound NameN-(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)-2-methoxyethanesulfonamide
PubChem CID172865035
Molecular FormulaC15H18N6O4S
Molecular Weight378.41 g/mol
Exact Mass378.11
IUPAC NameN-(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)-2-methoxyethanesulfonamide
SMILESCOCCS(=O)(=O)Nc1nc(N)c2[nH]c(=O)n(Cc3ccccc3)c2n1
InChIInChI=1S/C15H18N6O4S/c1-25-7-8-26(23,24)20-14-18-12(16)11-13(19-14)21(15(22)17-11)9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,17,22)(H3,16,18,19,20)
InChIKeyZWIAPAKNGCZFHO-UHFFFAOYSA-N
XLogP0.14
TPSA144.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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-sulfonamide
CID 175036793
6-amino-9-benzyl-2-(2-hydroxyethylamino)-7H-purin-8-one
CID 160881281
6-amino-9-benzyl-N-methyl-8-oxo-7H-purine-2-carboxamide
CID 11977603
6-amino-9-benzyl-2-(1-methoxyethoxy)-7H-purin-8-one
CID 67104792
6-amino-2-(benzylamino)-9-[[3-(dimethylphosphorylmethyl)phenyl]methyl]-7H-purin-8-one
CID 71141156
6-amino-9-benzyl-N-ethyl-8-oxo-7H-purine-2-carboxamide
CID 11977604
6-amino-9-benzyl-2-(2-methylsulfanylethoxy)-7H-purin-8-one
CID 18332805
6-amino-9-benzyl-2-(benzylamino)-7H-purin-8-one;N-[9-benzyl-2-(benzylamino)-8-oxo-7H-purin-6-yl]acetamide;ethane;molecular iodine
CID 90852703
(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)methylphosphonic acid
CID 11771998
6-amino-9-benzyl-2-butyl-7H-purin-8-one
CID 11779385
6-amino-9-[(4-aminophenyl)methyl]-2-(butylamino)-7H-purin-8-one
CID 86705213

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)-2-methoxyethanesulfonamide?
The IUPAC name of N-(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)-2-methoxyethanesulfonamide (CID 172865035) is N-(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)-2-methoxyethanesulfonamide.
What is the SMILES notation for N-(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)-2-methoxyethanesulfonamide?
The canonical SMILES for N-(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)-2-methoxyethanesulfonamide is COCCS(=O)(=O)Nc1nc(N)c2[nH]c(=O)n(Cc3ccccc3)c2n1.
What is the InChIKey of N-(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)-2-methoxyethanesulfonamide?
The InChIKey is ZWIAPAKNGCZFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6O4S/c1-25-7-8-26(23,24)20-14-18-12(16)11-13(19-14)21(15(22)17-11)9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,17,22)(H3,16,18,19,20).
What are the key properties of N-(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)-2-methoxyethanesulfonamide?
N-(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)-2-methoxyethanesulfonamide has a molecular weight of 378.41 g/mol, XLogP of 0.14, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)-2-methoxyethanesulfonamide is sourced from PubChem (CID 172865035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).