4-(2,3-dihydroxypropylsulfanyl)-5-methoxy-1H-pyrimidin-6-one

C8H12N2O4S — CID 114578953

IUPAC4-(2,3-dihydroxypropylsulfanyl)-5-methoxy-1H-pyrimidin-6-one
SMILESCOc1c(SCC(O)CO)nc[nH]c1=O
InChIInChI=1S/C8H12N2O4S/c1-14-6-7(13)9-4-10-8(6)15-3-5(12)2-11/h4-5,11-12H,2-3H2,1H3,(H,9,10,13)
InChIKeyDPJKVYCGZIMAAD-UHFFFAOYSA-N
MW232.26 g/mol
LogP-0.78
Rot. Bonds5

About 4-(2,3-dihydroxypropylsulfanyl)-5-methoxy-1H-pyrimidin-6-one

4-(2,3-dihydroxypropylsulfanyl)-5-methoxy-1H-pyrimidin-6-one (PubChem CID 114578953) has the molecular formula C8H12N2O4S and a molecular weight of 232.26 g/mol. Its IUPAC name is 4-(2,3-dihydroxypropylsulfanyl)-5-methoxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(2,3-dihydroxypropylsulfanyl)-5-methoxy-1H-pyrimidin-6-one
PubChem CID114578953
Molecular FormulaC8H12N2O4S
Molecular Weight232.26 g/mol
Exact Mass232.05
IUPAC Name4-(2,3-dihydroxypropylsulfanyl)-5-methoxy-1H-pyrimidin-6-one
SMILESCOc1c(SCC(O)CO)nc[nH]c1=O
InChIInChI=1S/C8H12N2O4S/c1-14-6-7(13)9-4-10-8(6)15-3-5(12)2-11/h4-5,11-12H,2-3H2,1H3,(H,9,10,13)
InChIKeyDPJKVYCGZIMAAD-UHFFFAOYSA-N
XLogP-0.78
TPSA95.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 5-0.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydroxypropylsulfanyl)-5-methoxy-1H-pyrimidin-6-one?
The IUPAC name of 4-(2,3-dihydroxypropylsulfanyl)-5-methoxy-1H-pyrimidin-6-one (CID 114578953) is 4-(2,3-dihydroxypropylsulfanyl)-5-methoxy-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(2,3-dihydroxypropylsulfanyl)-5-methoxy-1H-pyrimidin-6-one?
The canonical SMILES for 4-(2,3-dihydroxypropylsulfanyl)-5-methoxy-1H-pyrimidin-6-one is COc1c(SCC(O)CO)nc[nH]c1=O.
What is the InChIKey of 4-(2,3-dihydroxypropylsulfanyl)-5-methoxy-1H-pyrimidin-6-one?
The InChIKey is DPJKVYCGZIMAAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O4S/c1-14-6-7(13)9-4-10-8(6)15-3-5(12)2-11/h4-5,11-12H,2-3H2,1H3,(H,9,10,13).
What are the key properties of 4-(2,3-dihydroxypropylsulfanyl)-5-methoxy-1H-pyrimidin-6-one?
4-(2,3-dihydroxypropylsulfanyl)-5-methoxy-1H-pyrimidin-6-one has a molecular weight of 232.26 g/mol, XLogP of -0.78, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydroxypropylsulfanyl)-5-methoxy-1H-pyrimidin-6-one is sourced from PubChem (CID 114578953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).