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

C20H27N7O3S — CID 134306058

IUPAC6-amino-9-benzyl-N-methyl-8-oxo-N-propan-2-yl-2-(propylsulfonimidoyl)purine-7-carboxamide
SMILES[H]N=S(=O)(CCC)c1nc(N)c2c(n1)n(Cc1ccccc1)c(=O)n2C(=O)N(C)C(C)C
InChIInChI=1S/C20H27N7O3S/c1-5-11-31(22,30)18-23-16(21)15-17(24-18)26(12-14-9-7-6-8-10-14)20(29)27(15)19(28)25(4)13(2)3/h6-10,13,22H,5,11-12H2,1-4H3,(H2,21,23,24)
InChIKeyGVWRWLSKHNSMRY-UHFFFAOYSA-N
MW445.55 g/mol
LogP2.35
Rot. Bonds6

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

6-amino-9-benzyl-N-methyl-8-oxo-N-propan-2-yl-2-(propylsulfonimidoyl)purine-7-carboxamide (PubChem CID 134306058) 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-propan-2-yl-2-(propylsulfonimidoyl)purine-7-carboxamide.

Molecular Properties

Compound Name6-amino-9-benzyl-N-methyl-8-oxo-N-propan-2-yl-2-(propylsulfonimidoyl)purine-7-carboxamide
PubChem CID134306058
Molecular FormulaC20H27N7O3S
Molecular Weight445.55 g/mol
Exact Mass445.19
IUPAC Name6-amino-9-benzyl-N-methyl-8-oxo-N-propan-2-yl-2-(propylsulfonimidoyl)purine-7-carboxamide
SMILES[H]N=S(=O)(CCC)c1nc(N)c2c(n1)n(Cc1ccccc1)c(=O)n2C(=O)N(C)C(C)C
InChIInChI=1S/C20H27N7O3S/c1-5-11-31(22,30)18-23-16(21)15-17(24-18)26(12-14-9-7-6-8-10-14)20(29)27(15)19(28)25(4)13(2)3/h6-10,13,22H,5,11-12H2,1-4H3,(H2,21,23,24)
InChIKeyGVWRWLSKHNSMRY-UHFFFAOYSA-N
XLogP2.35
TPSA139.96 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
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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Frequently Asked Questions

What is the IUPAC name of 6-amino-9-benzyl-N-methyl-8-oxo-N-propan-2-yl-2-(propylsulfonimidoyl)purine-7-carboxamide?
The IUPAC name of 6-amino-9-benzyl-N-methyl-8-oxo-N-propan-2-yl-2-(propylsulfonimidoyl)purine-7-carboxamide (CID 134306058) is 6-amino-9-benzyl-N-methyl-8-oxo-N-propan-2-yl-2-(propylsulfonimidoyl)purine-7-carboxamide.
What is the SMILES notation for 6-amino-9-benzyl-N-methyl-8-oxo-N-propan-2-yl-2-(propylsulfonimidoyl)purine-7-carboxamide?
The canonical SMILES for 6-amino-9-benzyl-N-methyl-8-oxo-N-propan-2-yl-2-(propylsulfonimidoyl)purine-7-carboxamide is [H]N=S(=O)(CCC)c1nc(N)c2c(n1)n(Cc1ccccc1)c(=O)n2C(=O)N(C)C(C)C.
What is the InChIKey of 6-amino-9-benzyl-N-methyl-8-oxo-N-propan-2-yl-2-(propylsulfonimidoyl)purine-7-carboxamide?
The InChIKey is GVWRWLSKHNSMRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N7O3S/c1-5-11-31(22,30)18-23-16(21)15-17(24-18)26(12-14-9-7-6-8-10-14)20(29)27(15)19(28)25(4)13(2)3/h6-10,13,22H,5,11-12H2,1-4H3,(H2,21,23,24).
What are the key properties of 6-amino-9-benzyl-N-methyl-8-oxo-N-propan-2-yl-2-(propylsulfonimidoyl)purine-7-carboxamide?
6-amino-9-benzyl-N-methyl-8-oxo-N-propan-2-yl-2-(propylsulfonimidoyl)purine-7-carboxamide has a molecular weight of 445.55 g/mol, XLogP of 2.35, 6 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-propan-2-yl-2-(propylsulfonimidoyl)purine-7-carboxamide is sourced from PubChem (CID 134306058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).