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

C14H11FN6O4S — CID 166565166

IUPAC5-[[2-[(2-amino-7H-purin-6-yl)sulfanyl]-2-fluoroacetyl]amino]-2-hydroxybenzoic acid
SMILESNc1nc(SC(F)C(=O)Nc2ccc(O)c(C(=O)O)c2)c2[nH]cnc2n1
InChIInChI=1S/C14H11FN6O4S/c15-9(26-12-8-10(18-4-17-8)20-14(16)21-12)11(23)19-5-1-2-7(22)6(3-5)13(24)25/h1-4,9,22H,(H,19,23)(H,24,25)(H3,16,17,18,20,21)
InChIKeyQSOYXTSZRKKYSC-UHFFFAOYSA-N
MW378.35 g/mol
LogP1.37
Rot. Bonds5

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

5-[[2-[(2-amino-7H-purin-6-yl)sulfanyl]-2-fluoroacetyl]amino]-2-hydroxybenzoic acid (PubChem CID 166565166) has the molecular formula C14H11FN6O4S and a molecular weight of 378.35 g/mol. Its IUPAC name is 5-[[2-[(2-amino-7H-purin-6-yl)sulfanyl]-2-fluoroacetyl]amino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[[2-[(2-amino-7H-purin-6-yl)sulfanyl]-2-fluoroacetyl]amino]-2-hydroxybenzoic acid
PubChem CID166565166
Molecular FormulaC14H11FN6O4S
Molecular Weight378.35 g/mol
Exact Mass378.05
IUPAC Name5-[[2-[(2-amino-7H-purin-6-yl)sulfanyl]-2-fluoroacetyl]amino]-2-hydroxybenzoic acid
SMILESNc1nc(SC(F)C(=O)Nc2ccc(O)c(C(=O)O)c2)c2[nH]cnc2n1
InChIInChI=1S/C14H11FN6O4S/c15-9(26-12-8-10(18-4-17-8)20-14(16)21-12)11(23)19-5-1-2-7(22)6(3-5)13(24)25/h1-4,9,22H,(H,19,23)(H,24,25)(H3,16,17,18,20,21)
InChIKeyQSOYXTSZRKKYSC-UHFFFAOYSA-N
XLogP1.37
TPSA167.11 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.35
LogP ≤ 51.37
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]-2-fluoroacetyl]amino]-2-hydroxybenzoic acid?
The IUPAC name of 5-[[2-[(2-amino-7H-purin-6-yl)sulfanyl]-2-fluoroacetyl]amino]-2-hydroxybenzoic acid (CID 166565166) is 5-[[2-[(2-amino-7H-purin-6-yl)sulfanyl]-2-fluoroacetyl]amino]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[[2-[(2-amino-7H-purin-6-yl)sulfanyl]-2-fluoroacetyl]amino]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[[2-[(2-amino-7H-purin-6-yl)sulfanyl]-2-fluoroacetyl]amino]-2-hydroxybenzoic acid is Nc1nc(SC(F)C(=O)Nc2ccc(O)c(C(=O)O)c2)c2[nH]cnc2n1.
What is the InChIKey of 5-[[2-[(2-amino-7H-purin-6-yl)sulfanyl]-2-fluoroacetyl]amino]-2-hydroxybenzoic acid?
The InChIKey is QSOYXTSZRKKYSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN6O4S/c15-9(26-12-8-10(18-4-17-8)20-14(16)21-12)11(23)19-5-1-2-7(22)6(3-5)13(24)25/h1-4,9,22H,(H,19,23)(H,24,25)(H3,16,17,18,20,21).
What are the key properties of 5-[[2-[(2-amino-7H-purin-6-yl)sulfanyl]-2-fluoroacetyl]amino]-2-hydroxybenzoic acid?
5-[[2-[(2-amino-7H-purin-6-yl)sulfanyl]-2-fluoroacetyl]amino]-2-hydroxybenzoic acid has a molecular weight of 378.35 g/mol, XLogP of 1.37, 5 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]-2-fluoroacetyl]amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 166565166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).