4-[[6-amino-8-oxo-2-(propylsulfonimidoyl)-7H-purin-9-yl]methyl]benzamide

C16H19N7O3S — CID 122671697

IUPAC4-[[6-amino-8-oxo-2-(propylsulfonimidoyl)-7H-purin-9-yl]methyl]benzamide
SMILES[H]N=S(=O)(CCC)c1nc(N)c2[nH]c(=O)n(Cc3ccc(C(N)=O)cc3)c2n1
InChIInChI=1S/C16H19N7O3S/c1-2-7-27(19,26)15-21-12(17)11-14(22-15)23(16(25)20-11)8-9-3-5-10(6-4-9)13(18)24/h3-6,19H,2,7-8H2,1H3,(H2,18,24)(H,20,25)(H2,17,21,22)
InChIKeyYUCCBADIVGNCIC-UHFFFAOYSA-N
MW389.44 g/mol
LogP0.66
Rot. Bonds6

About 4-[[6-amino-8-oxo-2-(propylsulfonimidoyl)-7H-purin-9-yl]methyl]benzamide

4-[[6-amino-8-oxo-2-(propylsulfonimidoyl)-7H-purin-9-yl]methyl]benzamide (PubChem CID 122671697) has the molecular formula C16H19N7O3S and a molecular weight of 389.44 g/mol. Its IUPAC name is 4-[[6-amino-8-oxo-2-(propylsulfonimidoyl)-7H-purin-9-yl]methyl]benzamide.

Molecular Properties

Compound Name4-[[6-amino-8-oxo-2-(propylsulfonimidoyl)-7H-purin-9-yl]methyl]benzamide
PubChem CID122671697
Molecular FormulaC16H19N7O3S
Molecular Weight389.44 g/mol
Exact Mass389.13
IUPAC Name4-[[6-amino-8-oxo-2-(propylsulfonimidoyl)-7H-purin-9-yl]methyl]benzamide
SMILES[H]N=S(=O)(CCC)c1nc(N)c2[nH]c(=O)n(Cc3ccc(C(N)=O)cc3)c2n1
InChIInChI=1S/C16H19N7O3S/c1-2-7-27(19,26)15-21-12(17)11-14(22-15)23(16(25)20-11)8-9-3-5-10(6-4-9)13(18)24/h3-6,19H,2,7-8H2,1H3,(H2,18,24)(H,20,25)(H2,17,21,22)
InChIKeyYUCCBADIVGNCIC-UHFFFAOYSA-N
XLogP0.66
TPSA173.60 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.44
LogP ≤ 50.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 4-[[6-amino-8-oxo-2-(propylsulfonimidoyl)-7H-purin-9-yl]methyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-amino-9-benzyl-2-(2-methoxyethylsulfonimidoyl)-7H-purin-8-one
CID 163407800
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-sulfonamide
CID 175036793
methyl 4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoate
CID 67263447
tert-butyl 4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoate
CID 137414059
ethyl 4-[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)sulfonyloxy]butanoate
CID 174478542
6-amino-2-(propylsulfinimidoyl)-9-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-7H-purin-8-one
CID 139454768
N-[4-[9-[(4-chlorophenyl)methyl]-8-oxo-2-(propylsulfonimidoyl)-7H-purin-6-yl]-2-ethylbutyl]-2-hydroxybenzamide
CID 139450603
6-amino-9-benzyl-N-methyl-8-oxo-N-propyl-2-(propylsulfonimidoyl)purine-7-carboxamide
CID 134308363
6-amino-9-benzyl-N-methyl-8-oxo-N-propan-2-yl-2-(propylsulfonimidoyl)purine-7-carboxamide
CID 134306058
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

Frequently Asked Questions

What is the IUPAC name of 4-[[6-amino-8-oxo-2-(propylsulfonimidoyl)-7H-purin-9-yl]methyl]benzamide?
The IUPAC name of 4-[[6-amino-8-oxo-2-(propylsulfonimidoyl)-7H-purin-9-yl]methyl]benzamide (CID 122671697) is 4-[[6-amino-8-oxo-2-(propylsulfonimidoyl)-7H-purin-9-yl]methyl]benzamide.
What is the SMILES notation for 4-[[6-amino-8-oxo-2-(propylsulfonimidoyl)-7H-purin-9-yl]methyl]benzamide?
The canonical SMILES for 4-[[6-amino-8-oxo-2-(propylsulfonimidoyl)-7H-purin-9-yl]methyl]benzamide is [H]N=S(=O)(CCC)c1nc(N)c2[nH]c(=O)n(Cc3ccc(C(N)=O)cc3)c2n1.
What is the InChIKey of 4-[[6-amino-8-oxo-2-(propylsulfonimidoyl)-7H-purin-9-yl]methyl]benzamide?
The InChIKey is YUCCBADIVGNCIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N7O3S/c1-2-7-27(19,26)15-21-12(17)11-14(22-15)23(16(25)20-11)8-9-3-5-10(6-4-9)13(18)24/h3-6,19H,2,7-8H2,1H3,(H2,18,24)(H,20,25)(H2,17,21,22).
What are the key properties of 4-[[6-amino-8-oxo-2-(propylsulfonimidoyl)-7H-purin-9-yl]methyl]benzamide?
4-[[6-amino-8-oxo-2-(propylsulfonimidoyl)-7H-purin-9-yl]methyl]benzamide has a molecular weight of 389.44 g/mol, XLogP of 0.66, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-amino-8-oxo-2-(propylsulfonimidoyl)-7H-purin-9-yl]methyl]benzamide is sourced from PubChem (CID 122671697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).