6-[[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-iodoamino]-5-fluoro-1H-pyrimidin-2-one

C9H11FIN3O5 — CID 54001675

IUPAC6-[[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-iodoamino]-5-fluoro-1H-pyrimidin-2-one
SMILESO=c1ncc(F)c(N(I)C2O[C@H](CO)[C@@H](O)[C@@H]2O)[nH]1
InChIInChI=1S/C9H11FIN3O5/c10-3-1-12-9(18)13-7(3)14(11)8-6(17)5(16)4(2-15)19-8/h1,4-6,8,15-17H,2H2,(H,12,13,18)/t4-,5-,6+,8?/m1/s1
InChIKeyKMBDREKPIRRHSW-KQTDWGMTSA-N
MW387.11 g/mol
LogP-1.50
Rot. Bonds3

About 6-[[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-iodoamino]-5-fluoro-1H-pyrimidin-2-one

6-[[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-iodoamino]-5-fluoro-1H-pyrimidin-2-one (PubChem CID 54001675) has the molecular formula C9H11FIN3O5 and a molecular weight of 387.11 g/mol. Its IUPAC name is 6-[[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-iodoamino]-5-fluoro-1H-pyrimidin-2-one.

Molecular Properties

Compound Name6-[[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-iodoamino]-5-fluoro-1H-pyrimidin-2-one
PubChem CID54001675
Molecular FormulaC9H11FIN3O5
Molecular Weight387.11 g/mol
Exact Mass386.97
IUPAC Name6-[[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-iodoamino]-5-fluoro-1H-pyrimidin-2-one
SMILESO=c1ncc(F)c(N(I)C2O[C@H](CO)[C@@H](O)[C@@H]2O)[nH]1
InChIInChI=1S/C9H11FIN3O5/c10-3-1-12-9(18)13-7(3)14(11)8-6(17)5(16)4(2-15)19-8/h1,4-6,8,15-17H,2H2,(H,12,13,18)/t4-,5-,6+,8?/m1/s1
InChIKeyKMBDREKPIRRHSW-KQTDWGMTSA-N
XLogP-1.50
TPSA118.91 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.11
LogP ≤ 5-1.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-iodoamino]-5-fluoro-1H-pyrimidin-2-one?
The IUPAC name of 6-[[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-iodoamino]-5-fluoro-1H-pyrimidin-2-one (CID 54001675) is 6-[[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-iodoamino]-5-fluoro-1H-pyrimidin-2-one.
What is the SMILES notation for 6-[[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-iodoamino]-5-fluoro-1H-pyrimidin-2-one?
The canonical SMILES for 6-[[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-iodoamino]-5-fluoro-1H-pyrimidin-2-one is O=c1ncc(F)c(N(I)C2O[C@H](CO)[C@@H](O)[C@@H]2O)[nH]1.
What is the InChIKey of 6-[[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-iodoamino]-5-fluoro-1H-pyrimidin-2-one?
The InChIKey is KMBDREKPIRRHSW-KQTDWGMTSA-N. The full InChI is InChI=1S/C9H11FIN3O5/c10-3-1-12-9(18)13-7(3)14(11)8-6(17)5(16)4(2-15)19-8/h1,4-6,8,15-17H,2H2,(H,12,13,18)/t4-,5-,6+,8?/m1/s1.
What are the key properties of 6-[[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-iodoamino]-5-fluoro-1H-pyrimidin-2-one?
6-[[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-iodoamino]-5-fluoro-1H-pyrimidin-2-one has a molecular weight of 387.11 g/mol, XLogP of -1.50, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-iodoamino]-5-fluoro-1H-pyrimidin-2-one is sourced from PubChem (CID 54001675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).