6-[2-[(2-amino-7H-purin-6-yl)sulfanyl]ethylamino]-4-methoxypyridin-3-ol

C13H15N7O2S — CID 167288270

IUPAC6-[2-[(2-amino-7H-purin-6-yl)sulfanyl]ethylamino]-4-methoxypyridin-3-ol
SMILESCOc1cc(NCCSc2nc(N)nc3nc[nH]c23)ncc1O
InChIInChI=1S/C13H15N7O2S/c1-22-8-4-9(16-5-7(8)21)15-2-3-23-12-10-11(18-6-17-10)19-13(14)20-12/h4-6,21H,2-3H2,1H3,(H,15,16)(H3,14,17,18,19,20)
InChIKeySBPSZRBQTYPAFC-UHFFFAOYSA-N
MW333.38 g/mol
LogP1.25
Rot. Bonds6

About 6-[2-[(2-amino-7H-purin-6-yl)sulfanyl]ethylamino]-4-methoxypyridin-3-ol

6-[2-[(2-amino-7H-purin-6-yl)sulfanyl]ethylamino]-4-methoxypyridin-3-ol (PubChem CID 167288270) has the molecular formula C13H15N7O2S and a molecular weight of 333.38 g/mol. Its IUPAC name is 6-[2-[(2-amino-7H-purin-6-yl)sulfanyl]ethylamino]-4-methoxypyridin-3-ol.

Molecular Properties

Compound Name6-[2-[(2-amino-7H-purin-6-yl)sulfanyl]ethylamino]-4-methoxypyridin-3-ol
PubChem CID167288270
Molecular FormulaC13H15N7O2S
Molecular Weight333.38 g/mol
Exact Mass333.10
IUPAC Name6-[2-[(2-amino-7H-purin-6-yl)sulfanyl]ethylamino]-4-methoxypyridin-3-ol
SMILESCOc1cc(NCCSc2nc(N)nc3nc[nH]c23)ncc1O
InChIInChI=1S/C13H15N7O2S/c1-22-8-4-9(16-5-7(8)21)15-2-3-23-12-10-11(18-6-17-10)19-13(14)20-12/h4-6,21H,2-3H2,1H3,(H,15,16)(H3,14,17,18,19,20)
InChIKeySBPSZRBQTYPAFC-UHFFFAOYSA-N
XLogP1.25
TPSA134.86 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 51.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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 6-[2-[(2-amino-7H-purin-6-yl)sulfanyl]ethylamino]-4-methoxypyridin-3-ol?
The IUPAC name of 6-[2-[(2-amino-7H-purin-6-yl)sulfanyl]ethylamino]-4-methoxypyridin-3-ol (CID 167288270) is 6-[2-[(2-amino-7H-purin-6-yl)sulfanyl]ethylamino]-4-methoxypyridin-3-ol.
What is the SMILES notation for 6-[2-[(2-amino-7H-purin-6-yl)sulfanyl]ethylamino]-4-methoxypyridin-3-ol?
The canonical SMILES for 6-[2-[(2-amino-7H-purin-6-yl)sulfanyl]ethylamino]-4-methoxypyridin-3-ol is COc1cc(NCCSc2nc(N)nc3nc[nH]c23)ncc1O.
What is the InChIKey of 6-[2-[(2-amino-7H-purin-6-yl)sulfanyl]ethylamino]-4-methoxypyridin-3-ol?
The InChIKey is SBPSZRBQTYPAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N7O2S/c1-22-8-4-9(16-5-7(8)21)15-2-3-23-12-10-11(18-6-17-10)19-13(14)20-12/h4-6,21H,2-3H2,1H3,(H,15,16)(H3,14,17,18,19,20).
What are the key properties of 6-[2-[(2-amino-7H-purin-6-yl)sulfanyl]ethylamino]-4-methoxypyridin-3-ol?
6-[2-[(2-amino-7H-purin-6-yl)sulfanyl]ethylamino]-4-methoxypyridin-3-ol has a molecular weight of 333.38 g/mol, XLogP of 1.25, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(2-amino-7H-purin-6-yl)sulfanyl]ethylamino]-4-methoxypyridin-3-ol is sourced from PubChem (CID 167288270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).