6-(1-chloropropan-2-yl)-9-(pyrimidin-5-ylmethyl)-7-sulfanylpurin-8-one

C13H13ClN6OS — CID 130448336

IUPAC6-(1-chloropropan-2-yl)-9-(pyrimidin-5-ylmethyl)-7-sulfanylpurin-8-one
SMILESCC(CCl)c1ncnc2c1n(S)c(=O)n2Cc1cncnc1
InChIInChI=1S/C13H13ClN6OS/c1-8(2-14)10-11-12(18-7-17-10)19(13(21)20(11)22)5-9-3-15-6-16-4-9/h3-4,6-8,22H,2,5H2,1H3
InChIKeyXVVQOORUSSNTPF-UHFFFAOYSA-N
MW336.81 g/mol
LogP1.47
Rot. Bonds4

About 6-(1-chloropropan-2-yl)-9-(pyrimidin-5-ylmethyl)-7-sulfanylpurin-8-one

6-(1-chloropropan-2-yl)-9-(pyrimidin-5-ylmethyl)-7-sulfanylpurin-8-one (PubChem CID 130448336) has the molecular formula C13H13ClN6OS and a molecular weight of 336.81 g/mol. Its IUPAC name is 6-(1-chloropropan-2-yl)-9-(pyrimidin-5-ylmethyl)-7-sulfanylpurin-8-one.

Molecular Properties

Compound Name6-(1-chloropropan-2-yl)-9-(pyrimidin-5-ylmethyl)-7-sulfanylpurin-8-one
PubChem CID130448336
Molecular FormulaC13H13ClN6OS
Molecular Weight336.81 g/mol
Exact Mass336.06
IUPAC Name6-(1-chloropropan-2-yl)-9-(pyrimidin-5-ylmethyl)-7-sulfanylpurin-8-one
SMILESCC(CCl)c1ncnc2c1n(S)c(=O)n2Cc1cncnc1
InChIInChI=1S/C13H13ClN6OS/c1-8(2-14)10-11-12(18-7-17-10)19(13(21)20(11)22)5-9-3-15-6-16-4-9/h3-4,6-8,22H,2,5H2,1H3
InChIKeyXVVQOORUSSNTPF-UHFFFAOYSA-N
XLogP1.47
TPSA78.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.81
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(1-chloropropan-2-yl)-9-(pyrimidin-5-ylmethyl)-7-sulfanylpurin-8-one?
The IUPAC name of 6-(1-chloropropan-2-yl)-9-(pyrimidin-5-ylmethyl)-7-sulfanylpurin-8-one (CID 130448336) is 6-(1-chloropropan-2-yl)-9-(pyrimidin-5-ylmethyl)-7-sulfanylpurin-8-one.
What is the SMILES notation for 6-(1-chloropropan-2-yl)-9-(pyrimidin-5-ylmethyl)-7-sulfanylpurin-8-one?
The canonical SMILES for 6-(1-chloropropan-2-yl)-9-(pyrimidin-5-ylmethyl)-7-sulfanylpurin-8-one is CC(CCl)c1ncnc2c1n(S)c(=O)n2Cc1cncnc1.
What is the InChIKey of 6-(1-chloropropan-2-yl)-9-(pyrimidin-5-ylmethyl)-7-sulfanylpurin-8-one?
The InChIKey is XVVQOORUSSNTPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN6OS/c1-8(2-14)10-11-12(18-7-17-10)19(13(21)20(11)22)5-9-3-15-6-16-4-9/h3-4,6-8,22H,2,5H2,1H3.
What are the key properties of 6-(1-chloropropan-2-yl)-9-(pyrimidin-5-ylmethyl)-7-sulfanylpurin-8-one?
6-(1-chloropropan-2-yl)-9-(pyrimidin-5-ylmethyl)-7-sulfanylpurin-8-one has a molecular weight of 336.81 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-chloropropan-2-yl)-9-(pyrimidin-5-ylmethyl)-7-sulfanylpurin-8-one is sourced from PubChem (CID 130448336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).