6-[[(2S,3S,4S,5R)-3-fluoro-3,4-dihydroxy-5-[hydroxy(iodo)methyl]oxolan-2-yl]amino]-1H-pyrimidin-2-one

C9H11FIN3O5 — CID 22866481

About 6-[[(2S,3S,4S,5R)-3-fluoro-3,4-dihydroxy-5-[hydroxy(iodo)methyl]oxolan-2-yl]amino]-1H-pyrimidin-2-one

6-[[(2S,3S,4S,5R)-3-fluoro-3,4-dihydroxy-5-[hydroxy(iodo)methyl]oxolan-2-yl]amino]-1H-pyrimidin-2-one (PubChem CID 22866481) has the molecular formula C9H11FIN3O5 and a molecular weight of 387.11 g/mol. Its IUPAC name is 6-[[(2S,3S,4S,5R)-3-fluoro-3,4-dihydroxy-5-[hydroxy(iodo)methyl]oxolan-2-yl]amino]-1H-pyrimidin-2-one.

Molecular Properties

• Compound Name: 6-[[(2S,3S,4S,5R)-3-fluoro-3,4-dihydroxy-5-[hydroxy(iodo)methyl]oxolan-2-yl]amino]-1H-pyrimidin-2-one
• PubChem CID: 22866481
• Molecular Formula: C9H11FIN3O5
• Molecular Weight: 387.11 g/mol
• Exact Mass: 386.97
• IUPAC Name: 6-[[(2S,3S,4S,5R)-3-fluoro-3,4-dihydroxy-5-[hydroxy(iodo)methyl]oxolan-2-yl]amino]-1H-pyrimidin-2-one
• SMILES: O=c1nccc(N[C@H]2O[C@@H](C(O)I)[C@H](O)[C@]2(O)F)[nH]1
• InChI: InChI=1S/C9H11FIN3O5/c10-9(18)5(15)4(6(11)16)19-7(9)13-3-1-2-12-8(17)14-3/h1-2,4-7,15-16,18H,(H2,12,13,14,17)/t4-,5+,6?,7+,9-/m1/s1
• InChIKey: HPZFLTUCFDSTQU-FLEFLBNGSA-N
• XLogP: -1.32
• TPSA: 127.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.11
LogP ≤ 5	-1.32
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[(2S,3S,4S,5R)-3-fluoro-3,4-dihydroxy-5-[hydroxy(iodo)methyl]oxolan-2-yl]amino]-1H-pyrimidin-2-one?

The IUPAC name of 6-[[(2S,3S,4S,5R)-3-fluoro-3,4-dihydroxy-5-[hydroxy(iodo)methyl]oxolan-2-yl]amino]-1H-pyrimidin-2-one (CID 22866481) is 6-[[(2S,3S,4S,5R)-3-fluoro-3,4-dihydroxy-5-[hydroxy(iodo)methyl]oxolan-2-yl]amino]-1H-pyrimidin-2-one.

What is the SMILES notation for 6-[[(2S,3S,4S,5R)-3-fluoro-3,4-dihydroxy-5-[hydroxy(iodo)methyl]oxolan-2-yl]amino]-1H-pyrimidin-2-one?

The canonical SMILES for 6-[[(2S,3S,4S,5R)-3-fluoro-3,4-dihydroxy-5-[hydroxy(iodo)methyl]oxolan-2-yl]amino]-1H-pyrimidin-2-one is O=c1nccc(N[C@H]2O[C@@H](C(O)I)[C@H](O)[C@]2(O)F)[nH]1.

What is the InChIKey of 6-[[(2S,3S,4S,5R)-3-fluoro-3,4-dihydroxy-5-[hydroxy(iodo)methyl]oxolan-2-yl]amino]-1H-pyrimidin-2-one?

The InChIKey is HPZFLTUCFDSTQU-FLEFLBNGSA-N. The full InChI is InChI=1S/C9H11FIN3O5/c10-9(18)5(15)4(6(11)16)19-7(9)13-3-1-2-12-8(17)14-3/h1-2,4-7,15-16,18H,(H2,12,13,14,17)/t4-,5+,6?,7+,9-/m1/s1.

What are the key properties of 6-[[(2S,3S,4S,5R)-3-fluoro-3,4-dihydroxy-5-[hydroxy(iodo)methyl]oxolan-2-yl]amino]-1H-pyrimidin-2-one?

6-[[(2S,3S,4S,5R)-3-fluoro-3,4-dihydroxy-5-[hydroxy(iodo)methyl]oxolan-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-[[(2S,3S,4S,5R)-3-fluoro-3,4-dihydroxy-5-[hydroxy(iodo)methyl]oxolan-2-yl]amino]-1H-pyrimidin-2-one is sourced from PubChem (CID 22866481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).