6-amino-9-benzyl-2-(2-methoxyethylsulfonimidoyl)-7H-purin-8-one

C15H18N6O3S — CID 163407800

IUPAC6-amino-9-benzyl-2-(2-methoxyethylsulfonimidoyl)-7H-purin-8-one
SMILES[H]N=[S@](=O)(CCOC)c1nc(N)c2[nH]c(=O)n(Cc3ccccc3)c2n1
InChIInChI=1S/C15H18N6O3S/c1-24-7-8-25(17,23)14-19-12(16)11-13(20-14)21(15(22)18-11)9-10-5-3-2-4-6-10/h2-6,17H,7-9H2,1H3,(H,18,22)(H2,16,19,20)/t25-/m0/s1
InChIKeyXVAXOGSGLHCPMT-VWLOTQADSA-N
MW362.42 g/mol
LogP0.80
Rot. Bonds6

About 6-amino-9-benzyl-2-(2-methoxyethylsulfonimidoyl)-7H-purin-8-one

6-amino-9-benzyl-2-(2-methoxyethylsulfonimidoyl)-7H-purin-8-one (PubChem CID 163407800) has the molecular formula C15H18N6O3S and a molecular weight of 362.42 g/mol. Its IUPAC name is 6-amino-9-benzyl-2-(2-methoxyethylsulfonimidoyl)-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-9-benzyl-2-(2-methoxyethylsulfonimidoyl)-7H-purin-8-one
PubChem CID163407800
Molecular FormulaC15H18N6O3S
Molecular Weight362.42 g/mol
Exact Mass362.12
IUPAC Name6-amino-9-benzyl-2-(2-methoxyethylsulfonimidoyl)-7H-purin-8-one
SMILES[H]N=[S@](=O)(CCOC)c1nc(N)c2[nH]c(=O)n(Cc3ccccc3)c2n1
InChIInChI=1S/C15H18N6O3S/c1-24-7-8-25(17,23)14-19-12(16)11-13(20-14)21(15(22)18-11)9-10-5-3-2-4-6-10/h2-6,17H,7-9H2,1H3,(H,18,22)(H2,16,19,20)/t25-/m0/s1
InChIKeyXVAXOGSGLHCPMT-VWLOTQADSA-N
XLogP0.80
TPSA139.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

6-amino-9-benzyl-N-methyl-8-oxo-7H-purine-2-sulfonamide
CID 175036793
N-(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)-2-methoxyethanesulfonamide
CID 172865035
4-[[6-amino-8-oxo-2-(propylsulfonimidoyl)-7H-purin-9-yl]methyl]benzamide
CID 122671697
ethyl 4-[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)sulfonyloxy]butanoate
CID 174478542
6-amino-9-benzyl-2-(1-methoxyethoxy)-7H-purin-8-one
CID 67104792
4-[[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)-oxo-propyl-λ6-sulfanylidene]amino]-4-oxobutanoic acid
CID 122683491
6-amino-9-benzyl-N-methyl-8-oxo-7H-purine-2-carboxamide
CID 11977603
6-amino-9-benzyl-2-(2-methylsulfanylethoxy)-7H-purin-8-one
CID 18332805
(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-benzyl-N-ethyl-8-oxo-7H-purine-2-carboxamide
CID 11977604
6-amino-9-benzyl-2-(methylsulfanylmethylsulfanyl)-7H-purin-8-one
CID 18332763

Frequently Asked Questions

What is the IUPAC name of 6-amino-9-benzyl-2-(2-methoxyethylsulfonimidoyl)-7H-purin-8-one?
The IUPAC name of 6-amino-9-benzyl-2-(2-methoxyethylsulfonimidoyl)-7H-purin-8-one (CID 163407800) is 6-amino-9-benzyl-2-(2-methoxyethylsulfonimidoyl)-7H-purin-8-one.
What is the SMILES notation for 6-amino-9-benzyl-2-(2-methoxyethylsulfonimidoyl)-7H-purin-8-one?
The canonical SMILES for 6-amino-9-benzyl-2-(2-methoxyethylsulfonimidoyl)-7H-purin-8-one is [H]N=[S@](=O)(CCOC)c1nc(N)c2[nH]c(=O)n(Cc3ccccc3)c2n1.
What is the InChIKey of 6-amino-9-benzyl-2-(2-methoxyethylsulfonimidoyl)-7H-purin-8-one?
The InChIKey is XVAXOGSGLHCPMT-VWLOTQADSA-N. The full InChI is InChI=1S/C15H18N6O3S/c1-24-7-8-25(17,23)14-19-12(16)11-13(20-14)21(15(22)18-11)9-10-5-3-2-4-6-10/h2-6,17H,7-9H2,1H3,(H,18,22)(H2,16,19,20)/t25-/m0/s1.
What are the key properties of 6-amino-9-benzyl-2-(2-methoxyethylsulfonimidoyl)-7H-purin-8-one?
6-amino-9-benzyl-2-(2-methoxyethylsulfonimidoyl)-7H-purin-8-one has a molecular weight of 362.42 g/mol, XLogP of 0.80, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-9-benzyl-2-(2-methoxyethylsulfonimidoyl)-7H-purin-8-one is sourced from PubChem (CID 163407800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).