sodium (2R,3R,4S,5R)-4-fluoro-2-(hydroxymethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-olate

C9H9FIN2NaO5 — CID 175677153

IUPACsodium (2R,3R,4S,5R)-4-fluoro-2-(hydroxymethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-olate
SMILESO=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H]([O-])[C@@H]2F)cc1I.[Na+]
InChIInChI=1S/C9H9FIN2O5.Na/c10-5-6(15)4(2-14)18-8(5)13-1-3(11)7(16)12-9(13)17;/h1,4-6,8,14H,2H2,(H,12,16,17);/q-1;+1/t4-,5+,6-,8-;/m1./s1
InChIKeyHFNKLLHICQKTBI-MFHVBSIWSA-N
MW394.07 g/mol
LogP-4.90
Rot. Bonds2

About sodium (2R,3R,4S,5R)-4-fluoro-2-(hydroxymethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-olate

sodium (2R,3R,4S,5R)-4-fluoro-2-(hydroxymethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-olate (PubChem CID 175677153) has the molecular formula C9H9FIN2NaO5 and a molecular weight of 394.07 g/mol. Its IUPAC name is sodium (2R,3R,4S,5R)-4-fluoro-2-(hydroxymethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-olate.

Molecular Properties

Compound Namesodium (2R,3R,4S,5R)-4-fluoro-2-(hydroxymethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-olate
PubChem CID175677153
Molecular FormulaC9H9FIN2NaO5
Molecular Weight394.07 g/mol
Exact Mass393.94
IUPAC Namesodium (2R,3R,4S,5R)-4-fluoro-2-(hydroxymethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-olate
SMILESO=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H]([O-])[C@@H]2F)cc1I.[Na+]
InChIInChI=1S/C9H9FIN2O5.Na/c10-5-6(15)4(2-14)18-8(5)13-1-3(11)7(16)12-9(13)17;/h1,4-6,8,14H,2H2,(H,12,16,17);/q-1;+1/t4-,5+,6-,8-;/m1./s1
InChIKeyHFNKLLHICQKTBI-MFHVBSIWSA-N
XLogP-4.90
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.07
LogP ≤ 5-4.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 3001487
1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 46876101
[(2R,4S,5R)-2-ethyl-4-fluoro-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 58287989
1-[4-fluoro-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-5-iodopyrimidine-2,4-dione
CID 67045394
1-[(3aR,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-iodopyrimidine-2,4-dione
CID 54348719
1-[4-azido-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 170453432
1-[(2S,4R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 166157772
1-[(2R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 163573079
5-bromo-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 5271380
1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-propan-2-ylpyrimidine-2,4-dione
CID 56668073
1-[(2R,3S,4R,5R)-3,4-difluoro-5-(hydroxymethyl)oxolan-2-yl]-5-ethynylpyrimidine-2,4-dione
CID 121487067
[(2R,3R,4S,5R)-4-fluoro-3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate
CID 172869593

Frequently Asked Questions

What is the IUPAC name of sodium (2R,3R,4S,5R)-4-fluoro-2-(hydroxymethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-olate?
The IUPAC name of sodium (2R,3R,4S,5R)-4-fluoro-2-(hydroxymethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-olate (CID 175677153) is sodium (2R,3R,4S,5R)-4-fluoro-2-(hydroxymethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-olate.
What is the SMILES notation for sodium (2R,3R,4S,5R)-4-fluoro-2-(hydroxymethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-olate?
The canonical SMILES for sodium (2R,3R,4S,5R)-4-fluoro-2-(hydroxymethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-olate is O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H]([O-])[C@@H]2F)cc1I.[Na+].
What is the InChIKey of sodium (2R,3R,4S,5R)-4-fluoro-2-(hydroxymethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-olate?
The InChIKey is HFNKLLHICQKTBI-MFHVBSIWSA-N. The full InChI is InChI=1S/C9H9FIN2O5.Na/c10-5-6(15)4(2-14)18-8(5)13-1-3(11)7(16)12-9(13)17;/h1,4-6,8,14H,2H2,(H,12,16,17);/q-1;+1/t4-,5+,6-,8-;/m1./s1.
What are the key properties of sodium (2R,3R,4S,5R)-4-fluoro-2-(hydroxymethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-olate?
sodium (2R,3R,4S,5R)-4-fluoro-2-(hydroxymethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-olate has a molecular weight of 394.07 g/mol, XLogP of -4.90, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2R,3R,4S,5R)-4-fluoro-2-(hydroxymethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-olate is sourced from PubChem (CID 175677153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).