6-amino-9-benzyl-N-methyl-8-oxo-N-propyl-2-(propylsulfonimidoyl)purine-7-carboxamide

C20H27N7O3S — CID 134308363

IUPAC6-amino-9-benzyl-N-methyl-8-oxo-N-propyl-2-(propylsulfonimidoyl)purine-7-carboxamide
SMILES[H]N=S(=O)(CCC)c1nc(N)c2c(n1)n(Cc1ccccc1)c(=O)n2C(=O)N(C)CCC
InChIInChI=1S/C20H27N7O3S/c1-4-11-25(3)19(28)27-15-16(21)23-18(31(22,30)12-5-2)24-17(15)26(20(27)29)13-14-9-7-6-8-10-14/h6-10,22H,4-5,11-13H2,1-3H3,(H2,21,23,24)
InChIKeyWKHUVUVRZWSZKX-UHFFFAOYSA-N
MW445.55 g/mol
LogP2.35
Rot. Bonds7

About 6-amino-9-benzyl-N-methyl-8-oxo-N-propyl-2-(propylsulfonimidoyl)purine-7-carboxamide

6-amino-9-benzyl-N-methyl-8-oxo-N-propyl-2-(propylsulfonimidoyl)purine-7-carboxamide (PubChem CID 134308363) has the molecular formula C20H27N7O3S and a molecular weight of 445.55 g/mol. Its IUPAC name is 6-amino-9-benzyl-N-methyl-8-oxo-N-propyl-2-(propylsulfonimidoyl)purine-7-carboxamide.

Molecular Properties

Compound Name6-amino-9-benzyl-N-methyl-8-oxo-N-propyl-2-(propylsulfonimidoyl)purine-7-carboxamide
PubChem CID134308363
Molecular FormulaC20H27N7O3S
Molecular Weight445.55 g/mol
Exact Mass445.19
IUPAC Name6-amino-9-benzyl-N-methyl-8-oxo-N-propyl-2-(propylsulfonimidoyl)purine-7-carboxamide
SMILES[H]N=S(=O)(CCC)c1nc(N)c2c(n1)n(Cc1ccccc1)c(=O)n2C(=O)N(C)CCC
InChIInChI=1S/C20H27N7O3S/c1-4-11-25(3)19(28)27-15-16(21)23-18(31(22,30)12-5-2)24-17(15)26(20(27)29)13-14-9-7-6-8-10-14/h6-10,22H,4-5,11-13H2,1-3H3,(H2,21,23,24)
InChIKeyWKHUVUVRZWSZKX-UHFFFAOYSA-N
XLogP2.35
TPSA139.96 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

6-amino-9-benzyl-N-methyl-8-oxo-N-propan-2-yl-2-(propylsulfonimidoyl)purine-7-carboxamide
CID 134306058
ethyl (2S)-2-[[6-amino-9-benzyl-8-oxo-2-(propylsulfonimidoyl)purine-7-carbonyl]-methylamino]-3-methylbutanoate
CID 134323781
ethyl 2-[[6-amino-9-benzyl-8-oxo-2-(propylsulfonimidoyl)purine-7-carbonyl]-methylamino]-4-methylpentanoate
CID 134326525
6-amino-9-benzyl-7-(3,3-difluoropyrrolidine-1-carbonyl)-2-(propylsulfonimidoyl)purin-8-one
CID 134326963
6-amino-9-[(4-bromophenyl)methyl]-N-ethyl-2-(ethylsulfonimidoyl)-N-methyl-8-oxopurine-7-carboxamide;6-amino-9-[(4-bromophenyl)methyl]-N-ethyl-2-(ethylsulfonimidoyl)-N-methyl-8-oxopurine-7-carboxamide;6-amino-9-[(4-bromophenyl)methyl]-N-ethyl-2-(ethylsulfonimidoyl)-N-methyl-8-oxopurine-7-carboxamide
CID 158159256
6-amino-9-[(4-chlorophenyl)methyl]-N-ethyl-N-methyl-8-oxo-2-propylsulfonylpurine-7-carboxamide
CID 139399674
6-amino-N-ethyl-N-methyl-9-[(4-methylphenyl)methyl]-8-oxo-2-propylsulfonylpurine-7-carboxamide
CID 139391548
propan-2-yl (2S)-2-[[2-[6-amino-9-benzyl-8-oxo-2-(propylsulfonimidoyl)purin-7-yl]-2-oxoethyl]amino]-4-methylpentanoate
CID 151531325
6-amino-N-methyl-9-[(4-methylphenyl)methyl]-8-oxo-N-propylpurine-7-carboxamide
CID 134360615
4-[[6-amino-8-oxo-2-(propylsulfonimidoyl)-7H-purin-9-yl]methyl]benzamide
CID 122671697
6-amino-9-[(4-bromophenyl)methyl]-N-ethyl-N-methyl-8-oxopurine-7-carboxamide
CID 142296734
6-amino-9-benzyl-2-(2-methoxyethylsulfonimidoyl)-7H-purin-8-one
CID 163407800

Frequently Asked Questions

What is the IUPAC name of 6-amino-9-benzyl-N-methyl-8-oxo-N-propyl-2-(propylsulfonimidoyl)purine-7-carboxamide?
The IUPAC name of 6-amino-9-benzyl-N-methyl-8-oxo-N-propyl-2-(propylsulfonimidoyl)purine-7-carboxamide (CID 134308363) is 6-amino-9-benzyl-N-methyl-8-oxo-N-propyl-2-(propylsulfonimidoyl)purine-7-carboxamide.
What is the SMILES notation for 6-amino-9-benzyl-N-methyl-8-oxo-N-propyl-2-(propylsulfonimidoyl)purine-7-carboxamide?
The canonical SMILES for 6-amino-9-benzyl-N-methyl-8-oxo-N-propyl-2-(propylsulfonimidoyl)purine-7-carboxamide is [H]N=S(=O)(CCC)c1nc(N)c2c(n1)n(Cc1ccccc1)c(=O)n2C(=O)N(C)CCC.
What is the InChIKey of 6-amino-9-benzyl-N-methyl-8-oxo-N-propyl-2-(propylsulfonimidoyl)purine-7-carboxamide?
The InChIKey is WKHUVUVRZWSZKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N7O3S/c1-4-11-25(3)19(28)27-15-16(21)23-18(31(22,30)12-5-2)24-17(15)26(20(27)29)13-14-9-7-6-8-10-14/h6-10,22H,4-5,11-13H2,1-3H3,(H2,21,23,24).
What are the key properties of 6-amino-9-benzyl-N-methyl-8-oxo-N-propyl-2-(propylsulfonimidoyl)purine-7-carboxamide?
6-amino-9-benzyl-N-methyl-8-oxo-N-propyl-2-(propylsulfonimidoyl)purine-7-carboxamide has a molecular weight of 445.55 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-9-benzyl-N-methyl-8-oxo-N-propyl-2-(propylsulfonimidoyl)purine-7-carboxamide is sourced from PubChem (CID 134308363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).