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

C7H9IN2O3S — CID 114578949

IUPAC4-(2,3-dihydroxypropylsulfanyl)-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(SCC(O)CO)c1I
InChIInChI=1S/C7H9IN2O3S/c8-5-6(13)9-3-10-7(5)14-2-4(12)1-11/h3-4,11-12H,1-2H2,(H,9,10,13)
InChIKeyWTEPPALIUSWCNT-UHFFFAOYSA-N
MW328.13 g/mol
LogP-0.18
Rot. Bonds4

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

4-(2,3-dihydroxypropylsulfanyl)-5-iodo-1H-pyrimidin-6-one (PubChem CID 114578949) has the molecular formula C7H9IN2O3S and a molecular weight of 328.13 g/mol. Its IUPAC name is 4-(2,3-dihydroxypropylsulfanyl)-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(2,3-dihydroxypropylsulfanyl)-5-iodo-1H-pyrimidin-6-one
PubChem CID114578949
Molecular FormulaC7H9IN2O3S
Molecular Weight328.13 g/mol
Exact Mass327.94
IUPAC Name4-(2,3-dihydroxypropylsulfanyl)-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(SCC(O)CO)c1I
InChIInChI=1S/C7H9IN2O3S/c8-5-6(13)9-3-10-7(5)14-2-4(12)1-11/h3-4,11-12H,1-2H2,(H,9,10,13)
InChIKeyWTEPPALIUSWCNT-UHFFFAOYSA-N
XLogP-0.18
TPSA86.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.13
LogP ≤ 5-0.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydroxypropylsulfanyl)-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-(2,3-dihydroxypropylsulfanyl)-5-iodo-1H-pyrimidin-6-one (CID 114578949) is 4-(2,3-dihydroxypropylsulfanyl)-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(2,3-dihydroxypropylsulfanyl)-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-(2,3-dihydroxypropylsulfanyl)-5-iodo-1H-pyrimidin-6-one is O=c1[nH]cnc(SCC(O)CO)c1I.
What is the InChIKey of 4-(2,3-dihydroxypropylsulfanyl)-5-iodo-1H-pyrimidin-6-one?
The InChIKey is WTEPPALIUSWCNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9IN2O3S/c8-5-6(13)9-3-10-7(5)14-2-4(12)1-11/h3-4,11-12H,1-2H2,(H,9,10,13).
What are the key properties of 4-(2,3-dihydroxypropylsulfanyl)-5-iodo-1H-pyrimidin-6-one?
4-(2,3-dihydroxypropylsulfanyl)-5-iodo-1H-pyrimidin-6-one has a molecular weight of 328.13 g/mol, XLogP of -0.18, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydroxypropylsulfanyl)-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 114578949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).