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

C9H11FIN3O5 — CID 54534045

IUPAC6-[[(3R,4R,5R)-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)-2-iodooxolan-2-yl]amino]-1H-pyrimidin-2-one
SMILESO=c1nccc(NC2(I)O[C@H](CO)[C@@H](O)[C@@]2(O)F)[nH]1
InChIInChI=1S/C9H11FIN3O5/c10-8(18)6(16)4(3-15)19-9(8,11)14-5-1-2-12-7(17)13-5/h1-2,4,6,15-16,18H,3H2,(H2,12,13,14,17)/t4-,6-,8+,9?/m1/s1
InChIKeyYYNMDLCUNXAJGR-MEQTYIOOSA-N
MW387.11 g/mol
LogP-1.32
Rot. Bonds3

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

6-[[(3R,4R,5R)-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)-2-iodooxolan-2-yl]amino]-1H-pyrimidin-2-one (PubChem CID 54534045) has the molecular formula C9H11FIN3O5 and a molecular weight of 387.11 g/mol. Its IUPAC name is 6-[[(3R,4R,5R)-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)-2-iodooxolan-2-yl]amino]-1H-pyrimidin-2-one.

Molecular Properties

Compound Name6-[[(3R,4R,5R)-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)-2-iodooxolan-2-yl]amino]-1H-pyrimidin-2-one
PubChem CID54534045
Molecular FormulaC9H11FIN3O5
Molecular Weight387.11 g/mol
Exact Mass386.97
IUPAC Name6-[[(3R,4R,5R)-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)-2-iodooxolan-2-yl]amino]-1H-pyrimidin-2-one
SMILESO=c1nccc(NC2(I)O[C@H](CO)[C@@H](O)[C@@]2(O)F)[nH]1
InChIInChI=1S/C9H11FIN3O5/c10-8(18)6(16)4(3-15)19-9(8,11)14-5-1-2-12-7(17)13-5/h1-2,4,6,15-16,18H,3H2,(H2,12,13,14,17)/t4-,6-,8+,9?/m1/s1
InChIKeyYYNMDLCUNXAJGR-MEQTYIOOSA-N
XLogP-1.32
TPSA127.70 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.11
LogP ≤ 5-1.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidin-3-ium-2-one
CID 23277867
6-[[(2R,3R,4R,5R)-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-5-iodo-1H-pyrimidin-2-one
CID 67700084
6-[[(3R,4R,5R)-3-fluoro-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]amino]-1H-pyrimidin-2-one
CID 54295170
6-[[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-1H-pyrimidin-2-one
CID 22794253
6-[[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-1H-pyrimidin-2-one
CID 54266439
6-[[(3R,4R,5R)-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-5-iodo-1H-pyrimidin-2-one
CID 21308422
6-[[(2S,3S,4S,5R)-3-fluoro-3,4-dihydroxy-5-[hydroxy(iodo)methyl]oxolan-2-yl]amino]-1H-pyrimidin-2-one
CID 22866481
6-[[(2S,3S,4S,5S)-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-1H-pyrimidin-2-one
CID 22866482
6-[[(3R,4R,5S)-3-fluoro-3,4-dihydroxy-5-[hydroxy(iodo)methyl]oxolan-2-yl]amino]-1H-pyrimidin-2-one
CID 53890228
6-[[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-5-fluoro-1H-pyrimidin-2-one
CID 53922397
6-[[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-iodoamino]-5-fluoro-1H-pyrimidin-2-one
CID 54001675
6-[[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-5-iodo-1H-pyrimidin-2-one
CID 66729383

Frequently Asked Questions

What is the IUPAC name of 6-[[(3R,4R,5R)-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)-2-iodooxolan-2-yl]amino]-1H-pyrimidin-2-one?
The IUPAC name of 6-[[(3R,4R,5R)-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)-2-iodooxolan-2-yl]amino]-1H-pyrimidin-2-one (CID 54534045) is 6-[[(3R,4R,5R)-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)-2-iodooxolan-2-yl]amino]-1H-pyrimidin-2-one.
What is the SMILES notation for 6-[[(3R,4R,5R)-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)-2-iodooxolan-2-yl]amino]-1H-pyrimidin-2-one?
The canonical SMILES for 6-[[(3R,4R,5R)-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)-2-iodooxolan-2-yl]amino]-1H-pyrimidin-2-one is O=c1nccc(NC2(I)O[C@H](CO)[C@@H](O)[C@@]2(O)F)[nH]1.
What is the InChIKey of 6-[[(3R,4R,5R)-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)-2-iodooxolan-2-yl]amino]-1H-pyrimidin-2-one?
The InChIKey is YYNMDLCUNXAJGR-MEQTYIOOSA-N. The full InChI is InChI=1S/C9H11FIN3O5/c10-8(18)6(16)4(3-15)19-9(8,11)14-5-1-2-12-7(17)13-5/h1-2,4,6,15-16,18H,3H2,(H2,12,13,14,17)/t4-,6-,8+,9?/m1/s1.
What are the key properties of 6-[[(3R,4R,5R)-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)-2-iodooxolan-2-yl]amino]-1H-pyrimidin-2-one?
6-[[(3R,4R,5R)-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)-2-iodooxolan-2-yl]amino]-1H-pyrimidin-2-one has a molecular weight of 387.11 g/mol, XLogP of -1.32, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(3R,4R,5R)-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)-2-iodooxolan-2-yl]amino]-1H-pyrimidin-2-one is sourced from PubChem (CID 54534045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).