3-[[6-amino-8-oxo-2-(propylsulfonimidoyl)-7H-purin-9-yl]methyl]benzamide

C16H19N7O3S — CID 122671885

IUPAC3-[[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(Cc3cccc(C(N)=O)c3)c2n1
InChIInChI=1S/C16H19N7O3S/c1-2-6-27(19,26)15-21-12(17)11-14(22-15)23(16(25)20-11)8-9-4-3-5-10(7-9)13(18)24/h3-5,7,19H,2,6,8H2,1H3,(H2,18,24)(H,20,25)(H2,17,21,22)
InChIKeyMRIWBJKYLHNMRZ-UHFFFAOYSA-N
MW389.44 g/mol
LogP0.66
Rot. Bonds6

About 3-[[6-amino-8-oxo-2-(propylsulfonimidoyl)-7H-purin-9-yl]methyl]benzamide

3-[[6-amino-8-oxo-2-(propylsulfonimidoyl)-7H-purin-9-yl]methyl]benzamide (PubChem CID 122671885) has the molecular formula C16H19N7O3S and a molecular weight of 389.44 g/mol. Its IUPAC name is 3-[[6-amino-8-oxo-2-(propylsulfonimidoyl)-7H-purin-9-yl]methyl]benzamide.

Molecular Properties

Compound Name3-[[6-amino-8-oxo-2-(propylsulfonimidoyl)-7H-purin-9-yl]methyl]benzamide
PubChem CID122671885
Molecular FormulaC16H19N7O3S
Molecular Weight389.44 g/mol
Exact Mass389.13
IUPAC Name3-[[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(Cc3cccc(C(N)=O)c3)c2n1
InChIInChI=1S/C16H19N7O3S/c1-2-6-27(19,26)15-21-12(17)11-14(22-15)23(16(25)20-11)8-9-4-3-5-10(7-9)13(18)24/h3-5,7,19H,2,6,8H2,1H3,(H2,18,24)(H,20,25)(H2,17,21,22)
InChIKeyMRIWBJKYLHNMRZ-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

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-amino-8-oxo-2-(propylsulfonimidoyl)-7H-purin-9-yl]methyl]benzamide?
The IUPAC name of 3-[[6-amino-8-oxo-2-(propylsulfonimidoyl)-7H-purin-9-yl]methyl]benzamide (CID 122671885) is 3-[[6-amino-8-oxo-2-(propylsulfonimidoyl)-7H-purin-9-yl]methyl]benzamide.
What is the SMILES notation for 3-[[6-amino-8-oxo-2-(propylsulfonimidoyl)-7H-purin-9-yl]methyl]benzamide?
The canonical SMILES for 3-[[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(Cc3cccc(C(N)=O)c3)c2n1.
What is the InChIKey of 3-[[6-amino-8-oxo-2-(propylsulfonimidoyl)-7H-purin-9-yl]methyl]benzamide?
The InChIKey is MRIWBJKYLHNMRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N7O3S/c1-2-6-27(19,26)15-21-12(17)11-14(22-15)23(16(25)20-11)8-9-4-3-5-10(7-9)13(18)24/h3-5,7,19H,2,6,8H2,1H3,(H2,18,24)(H,20,25)(H2,17,21,22).
What are the key properties of 3-[[6-amino-8-oxo-2-(propylsulfonimidoyl)-7H-purin-9-yl]methyl]benzamide?
3-[[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 3-[[6-amino-8-oxo-2-(propylsulfonimidoyl)-7H-purin-9-yl]methyl]benzamide is sourced from PubChem (CID 122671885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).