N-[2-[(2-amino-7H-purin-6-yl)sulfanyl]ethyl]-4-oxo-1H-pyridine-2-carboxamide

C13H13N7O2S — CID 166565225

IUPACN-[2-[(2-amino-7H-purin-6-yl)sulfanyl]ethyl]-4-oxo-1H-pyridine-2-carboxamide
SMILESNc1nc(SCCNC(=O)c2cc(=O)cc[nH]2)c2[nH]cnc2n1
InChIInChI=1S/C13H13N7O2S/c14-13-19-10-9(17-6-18-10)12(20-13)23-4-3-16-11(22)8-5-7(21)1-2-15-8/h1-2,5-6H,3-4H2,(H,15,21)(H,16,22)(H3,14,17,18,19,20)
InChIKeyGRANACPGQGCHBR-UHFFFAOYSA-N
MW331.36 g/mol
LogP0.15
Rot. Bonds5

About N-[2-[(2-amino-7H-purin-6-yl)sulfanyl]ethyl]-4-oxo-1H-pyridine-2-carboxamide

N-[2-[(2-amino-7H-purin-6-yl)sulfanyl]ethyl]-4-oxo-1H-pyridine-2-carboxamide (PubChem CID 166565225) has the molecular formula C13H13N7O2S and a molecular weight of 331.36 g/mol. Its IUPAC name is N-[2-[(2-amino-7H-purin-6-yl)sulfanyl]ethyl]-4-oxo-1H-pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[(2-amino-7H-purin-6-yl)sulfanyl]ethyl]-4-oxo-1H-pyridine-2-carboxamide
PubChem CID166565225
Molecular FormulaC13H13N7O2S
Molecular Weight331.36 g/mol
Exact Mass331.09
IUPAC NameN-[2-[(2-amino-7H-purin-6-yl)sulfanyl]ethyl]-4-oxo-1H-pyridine-2-carboxamide
SMILESNc1nc(SCCNC(=O)c2cc(=O)cc[nH]2)c2[nH]cnc2n1
InChIInChI=1S/C13H13N7O2S/c14-13-19-10-9(17-6-18-10)12(20-13)23-4-3-16-11(22)8-5-7(21)1-2-15-8/h1-2,5-6H,3-4H2,(H,15,21)(H,16,22)(H3,14,17,18,19,20)
InChIKeyGRANACPGQGCHBR-UHFFFAOYSA-N
XLogP0.15
TPSA142.44 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.36
LogP ≤ 50.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-amino-7H-purin-6-yl)sulfanyl]ethyl]-4-oxo-1H-pyridine-2-carboxamide?
The IUPAC name of N-[2-[(2-amino-7H-purin-6-yl)sulfanyl]ethyl]-4-oxo-1H-pyridine-2-carboxamide (CID 166565225) is N-[2-[(2-amino-7H-purin-6-yl)sulfanyl]ethyl]-4-oxo-1H-pyridine-2-carboxamide.
What is the SMILES notation for N-[2-[(2-amino-7H-purin-6-yl)sulfanyl]ethyl]-4-oxo-1H-pyridine-2-carboxamide?
The canonical SMILES for N-[2-[(2-amino-7H-purin-6-yl)sulfanyl]ethyl]-4-oxo-1H-pyridine-2-carboxamide is Nc1nc(SCCNC(=O)c2cc(=O)cc[nH]2)c2[nH]cnc2n1.
What is the InChIKey of N-[2-[(2-amino-7H-purin-6-yl)sulfanyl]ethyl]-4-oxo-1H-pyridine-2-carboxamide?
The InChIKey is GRANACPGQGCHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N7O2S/c14-13-19-10-9(17-6-18-10)12(20-13)23-4-3-16-11(22)8-5-7(21)1-2-15-8/h1-2,5-6H,3-4H2,(H,15,21)(H,16,22)(H3,14,17,18,19,20).
What are the key properties of N-[2-[(2-amino-7H-purin-6-yl)sulfanyl]ethyl]-4-oxo-1H-pyridine-2-carboxamide?
N-[2-[(2-amino-7H-purin-6-yl)sulfanyl]ethyl]-4-oxo-1H-pyridine-2-carboxamide has a molecular weight of 331.36 g/mol, XLogP of 0.15, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-amino-7H-purin-6-yl)sulfanyl]ethyl]-4-oxo-1H-pyridine-2-carboxamide is sourced from PubChem (CID 166565225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).