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

C16H18N6O4S — CID 122671719

IUPAC4-[[6-amino-8-oxo-2-(propylsulfonimidoyl)-7H-purin-9-yl]methyl]benzoic acid
SMILES[H]N=S(=O)(CCC)c1nc(N)c2[nH]c(=O)n(Cc3ccc(C(=O)O)cc3)c2n1
InChIInChI=1S/C16H18N6O4S/c1-2-7-27(18,26)15-20-12(17)11-13(21-15)22(16(25)19-11)8-9-3-5-10(6-4-9)14(23)24/h3-6,18H,2,7-8H2,1H3,(H,19,25)(H,23,24)(H2,17,20,21)
InChIKeyLUXRVHGJZAYSCL-UHFFFAOYSA-N
MW390.43 g/mol
LogP1.26
Rot. Bonds6

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

4-[[6-amino-8-oxo-2-(propylsulfonimidoyl)-7H-purin-9-yl]methyl]benzoic acid (PubChem CID 122671719) has the molecular formula C16H18N6O4S and a molecular weight of 390.43 g/mol. Its IUPAC name is 4-[[6-amino-8-oxo-2-(propylsulfonimidoyl)-7H-purin-9-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[6-amino-8-oxo-2-(propylsulfonimidoyl)-7H-purin-9-yl]methyl]benzoic acid
PubChem CID122671719
Molecular FormulaC16H18N6O4S
Molecular Weight390.43 g/mol
Exact Mass390.11
IUPAC Name4-[[6-amino-8-oxo-2-(propylsulfonimidoyl)-7H-purin-9-yl]methyl]benzoic acid
SMILES[H]N=S(=O)(CCC)c1nc(N)c2[nH]c(=O)n(Cc3ccc(C(=O)O)cc3)c2n1
InChIInChI=1S/C16H18N6O4S/c1-2-7-27(18,26)15-20-12(17)11-13(21-15)22(16(25)19-11)8-9-3-5-10(6-4-9)14(23)24/h3-6,18H,2,7-8H2,1H3,(H,19,25)(H,23,24)(H2,17,20,21)
InChIKeyLUXRVHGJZAYSCL-UHFFFAOYSA-N
XLogP1.26
TPSA167.81 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 51.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-amino-8-oxo-2-(propylsulfonimidoyl)-7H-purin-9-yl]methyl]benzoic acid?
The IUPAC name of 4-[[6-amino-8-oxo-2-(propylsulfonimidoyl)-7H-purin-9-yl]methyl]benzoic acid (CID 122671719) is 4-[[6-amino-8-oxo-2-(propylsulfonimidoyl)-7H-purin-9-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[6-amino-8-oxo-2-(propylsulfonimidoyl)-7H-purin-9-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[6-amino-8-oxo-2-(propylsulfonimidoyl)-7H-purin-9-yl]methyl]benzoic acid is [H]N=S(=O)(CCC)c1nc(N)c2[nH]c(=O)n(Cc3ccc(C(=O)O)cc3)c2n1.
What is the InChIKey of 4-[[6-amino-8-oxo-2-(propylsulfonimidoyl)-7H-purin-9-yl]methyl]benzoic acid?
The InChIKey is LUXRVHGJZAYSCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O4S/c1-2-7-27(18,26)15-20-12(17)11-13(21-15)22(16(25)19-11)8-9-3-5-10(6-4-9)14(23)24/h3-6,18H,2,7-8H2,1H3,(H,19,25)(H,23,24)(H2,17,20,21).
What are the key properties of 4-[[6-amino-8-oxo-2-(propylsulfonimidoyl)-7H-purin-9-yl]methyl]benzoic acid?
4-[[6-amino-8-oxo-2-(propylsulfonimidoyl)-7H-purin-9-yl]methyl]benzoic acid has a molecular weight of 390.43 g/mol, XLogP of 1.26, 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]benzoic acid is sourced from PubChem (CID 122671719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).