5-[2-[(2-amino-7H-purin-6-yl)sulfanyl]pentanoylamino]-2-hydroxybenzoic acid

C17H18N6O4S — CID 166565043

IUPAC5-[2-[(2-amino-7H-purin-6-yl)sulfanyl]pentanoylamino]-2-hydroxybenzoic acid
SMILESCCCC(Sc1nc(N)nc2nc[nH]c12)C(=O)Nc1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C17H18N6O4S/c1-2-3-11(28-15-12-13(20-7-19-12)22-17(18)23-15)14(25)21-8-4-5-10(24)9(6-8)16(26)27/h4-7,11,24H,2-3H2,1H3,(H,21,25)(H,26,27)(H3,18,19,20,22,23)
InChIKeyMILSLDFNWZMRMH-UHFFFAOYSA-N
MW402.44 g/mol
LogP2.24
Rot. Bonds7

About 5-[2-[(2-amino-7H-purin-6-yl)sulfanyl]pentanoylamino]-2-hydroxybenzoic acid

5-[2-[(2-amino-7H-purin-6-yl)sulfanyl]pentanoylamino]-2-hydroxybenzoic acid (PubChem CID 166565043) has the molecular formula C17H18N6O4S and a molecular weight of 402.44 g/mol. Its IUPAC name is 5-[2-[(2-amino-7H-purin-6-yl)sulfanyl]pentanoylamino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[2-[(2-amino-7H-purin-6-yl)sulfanyl]pentanoylamino]-2-hydroxybenzoic acid
PubChem CID166565043
Molecular FormulaC17H18N6O4S
Molecular Weight402.44 g/mol
Exact Mass402.11
IUPAC Name5-[2-[(2-amino-7H-purin-6-yl)sulfanyl]pentanoylamino]-2-hydroxybenzoic acid
SMILESCCCC(Sc1nc(N)nc2nc[nH]c12)C(=O)Nc1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C17H18N6O4S/c1-2-3-11(28-15-12-13(20-7-19-12)22-17(18)23-15)14(25)21-8-4-5-10(24)9(6-8)16(26)27/h4-7,11,24H,2-3H2,1H3,(H,21,25)(H,26,27)(H3,18,19,20,22,23)
InChIKeyMILSLDFNWZMRMH-UHFFFAOYSA-N
XLogP2.24
TPSA167.11 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 52.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2-amino-7H-purin-6-yl)sulfanyl]pentanoylamino]-2-hydroxybenzoic acid?
The IUPAC name of 5-[2-[(2-amino-7H-purin-6-yl)sulfanyl]pentanoylamino]-2-hydroxybenzoic acid (CID 166565043) is 5-[2-[(2-amino-7H-purin-6-yl)sulfanyl]pentanoylamino]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[2-[(2-amino-7H-purin-6-yl)sulfanyl]pentanoylamino]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[2-[(2-amino-7H-purin-6-yl)sulfanyl]pentanoylamino]-2-hydroxybenzoic acid is CCCC(Sc1nc(N)nc2nc[nH]c12)C(=O)Nc1ccc(O)c(C(=O)O)c1.
What is the InChIKey of 5-[2-[(2-amino-7H-purin-6-yl)sulfanyl]pentanoylamino]-2-hydroxybenzoic acid?
The InChIKey is MILSLDFNWZMRMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O4S/c1-2-3-11(28-15-12-13(20-7-19-12)22-17(18)23-15)14(25)21-8-4-5-10(24)9(6-8)16(26)27/h4-7,11,24H,2-3H2,1H3,(H,21,25)(H,26,27)(H3,18,19,20,22,23).
What are the key properties of 5-[2-[(2-amino-7H-purin-6-yl)sulfanyl]pentanoylamino]-2-hydroxybenzoic acid?
5-[2-[(2-amino-7H-purin-6-yl)sulfanyl]pentanoylamino]-2-hydroxybenzoic acid has a molecular weight of 402.44 g/mol, XLogP of 2.24, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(2-amino-7H-purin-6-yl)sulfanyl]pentanoylamino]-2-hydroxybenzoic acid is sourced from PubChem (CID 166565043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).