1-[(2-amino-7H-purin-6-yl)sulfanyl]propan-2-one

C8H9N5OS — CID 3336308

IUPAC1-[(2-amino-7H-purin-6-yl)sulfanyl]propan-2-one
SMILESCC(=O)CSc1nc(N)nc2nc[nH]c12
InChIInChI=1S/C8H9N5OS/c1-4(14)2-15-7-5-6(11-3-10-5)12-8(9)13-7/h3H,2H2,1H3,(H3,9,10,11,12,13)
InChIKeyOBKHQCNCLNPLMK-UHFFFAOYSA-N
MW223.26 g/mol
LogP0.62
Rot. Bonds3

About 1-[(2-amino-7H-purin-6-yl)sulfanyl]propan-2-one

1-[(2-amino-7H-purin-6-yl)sulfanyl]propan-2-one (PubChem CID 3336308) has the molecular formula C8H9N5OS and a molecular weight of 223.26 g/mol. Its IUPAC name is 1-[(2-amino-7H-purin-6-yl)sulfanyl]propan-2-one.

Molecular Properties

Compound Name1-[(2-amino-7H-purin-6-yl)sulfanyl]propan-2-one
PubChem CID3336308
Molecular FormulaC8H9N5OS
Molecular Weight223.26 g/mol
Exact Mass223.05
IUPAC Name1-[(2-amino-7H-purin-6-yl)sulfanyl]propan-2-one
SMILESCC(=O)CSc1nc(N)nc2nc[nH]c12
InChIInChI=1S/C8H9N5OS/c1-4(14)2-15-7-5-6(11-3-10-5)12-8(9)13-7/h3H,2H2,1H3,(H3,9,10,11,12,13)
InChIKeyOBKHQCNCLNPLMK-UHFFFAOYSA-N
XLogP0.62
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.26
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-amino-7H-purin-6-yl)sulfanyl]propan-2-one?
The IUPAC name of 1-[(2-amino-7H-purin-6-yl)sulfanyl]propan-2-one (CID 3336308) is 1-[(2-amino-7H-purin-6-yl)sulfanyl]propan-2-one.
What is the SMILES notation for 1-[(2-amino-7H-purin-6-yl)sulfanyl]propan-2-one?
The canonical SMILES for 1-[(2-amino-7H-purin-6-yl)sulfanyl]propan-2-one is CC(=O)CSc1nc(N)nc2nc[nH]c12.
What is the InChIKey of 1-[(2-amino-7H-purin-6-yl)sulfanyl]propan-2-one?
The InChIKey is OBKHQCNCLNPLMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N5OS/c1-4(14)2-15-7-5-6(11-3-10-5)12-8(9)13-7/h3H,2H2,1H3,(H3,9,10,11,12,13).
What are the key properties of 1-[(2-amino-7H-purin-6-yl)sulfanyl]propan-2-one?
1-[(2-amino-7H-purin-6-yl)sulfanyl]propan-2-one has a molecular weight of 223.26 g/mol, XLogP of 0.62, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-amino-7H-purin-6-yl)sulfanyl]propan-2-one is sourced from PubChem (CID 3336308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).