6-(7H-purin-6-ylsulfanylmethyl)-1H-pyrimidine-2,4-dione

C10H8N6O2S — CID 3950086

IUPAC6-(7H-purin-6-ylsulfanylmethyl)-1H-pyrimidine-2,4-dione
SMILESO=c1cc(CSc2ncnc3nc[nH]c23)[nH]c(=O)[nH]1
InChIInChI=1S/C10H8N6O2S/c17-6-1-5(15-10(18)16-6)2-19-9-7-8(12-3-11-7)13-4-14-9/h1,3-4H,2H2,(H,11,12,13,14)(H2,15,16,17,18)
InChIKeyJNGIGNJHSHEKJP-UHFFFAOYSA-N
MW276.28 g/mol
LogP0.02
Rot. Bonds3

About 6-(7H-purin-6-ylsulfanylmethyl)-1H-pyrimidine-2,4-dione

6-(7H-purin-6-ylsulfanylmethyl)-1H-pyrimidine-2,4-dione (PubChem CID 3950086) has the molecular formula C10H8N6O2S and a molecular weight of 276.28 g/mol. Its IUPAC name is 6-(7H-purin-6-ylsulfanylmethyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(7H-purin-6-ylsulfanylmethyl)-1H-pyrimidine-2,4-dione
PubChem CID3950086
Molecular FormulaC10H8N6O2S
Molecular Weight276.28 g/mol
Exact Mass276.04
IUPAC Name6-(7H-purin-6-ylsulfanylmethyl)-1H-pyrimidine-2,4-dione
SMILESO=c1cc(CSc2ncnc3nc[nH]c23)[nH]c(=O)[nH]1
InChIInChI=1S/C10H8N6O2S/c17-6-1-5(15-10(18)16-6)2-19-9-7-8(12-3-11-7)13-4-14-9/h1,3-4H,2H2,(H,11,12,13,14)(H2,15,16,17,18)
InChIKeyJNGIGNJHSHEKJP-UHFFFAOYSA-N
XLogP0.02
TPSA120.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.28
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(7H-purin-6-ylsulfanylmethyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-(7H-purin-6-ylsulfanylmethyl)-1H-pyrimidine-2,4-dione (CID 3950086) is 6-(7H-purin-6-ylsulfanylmethyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-(7H-purin-6-ylsulfanylmethyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-(7H-purin-6-ylsulfanylmethyl)-1H-pyrimidine-2,4-dione is O=c1cc(CSc2ncnc3nc[nH]c23)[nH]c(=O)[nH]1.
What is the InChIKey of 6-(7H-purin-6-ylsulfanylmethyl)-1H-pyrimidine-2,4-dione?
The InChIKey is JNGIGNJHSHEKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N6O2S/c17-6-1-5(15-10(18)16-6)2-19-9-7-8(12-3-11-7)13-4-14-9/h1,3-4H,2H2,(H,11,12,13,14)(H2,15,16,17,18).
What are the key properties of 6-(7H-purin-6-ylsulfanylmethyl)-1H-pyrimidine-2,4-dione?
6-(7H-purin-6-ylsulfanylmethyl)-1H-pyrimidine-2,4-dione has a molecular weight of 276.28 g/mol, XLogP of 0.02, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(7H-purin-6-ylsulfanylmethyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 3950086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).