5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid

C15H21FN2O12 — CID 88689144

IUPAC5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
SMILESO=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O.O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F
InChIInChI=1S/C9H11FN2O5.C6H10O7/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7;7-1-2(8)3(9)4(10)5(11)6(12)13/h2,5-7,13-14H,1,3H2,(H,11,15,16);1-5,8-11H,(H,12,13)/t5-,6+,7+;2-,3+,4-,5-/m00/s1
InChIKeyUAVCSHPMGXRPSS-ZXQCHHPPSA-N
MW440.33 g/mol
LogP-4.97
Rot. Bonds7

About 5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid

5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid (PubChem CID 88689144) has the molecular formula C15H21FN2O12 and a molecular weight of 440.33 g/mol. Its IUPAC name is 5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid.

Molecular Properties

Compound Name5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
PubChem CID88689144
Molecular FormulaC15H21FN2O12
Molecular Weight440.33 g/mol
Exact Mass440.11
IUPAC Name5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
SMILESO=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O.O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F
InChIInChI=1S/C9H11FN2O5.C6H10O7/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7;7-1-2(8)3(9)4(10)5(11)6(12)13/h2,5-7,13-14H,1,3H2,(H,11,15,16);1-5,8-11H,(H,12,13)/t5-,6+,7+;2-,3+,4-,5-/m00/s1
InChIKeyUAVCSHPMGXRPSS-ZXQCHHPPSA-N
XLogP-4.97
TPSA239.84 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500440.33
LogP ≤ 5-4.97
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid with MolForge

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Related Compounds

5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphoric acid
CID 66863184
2-hydroxy-2-[1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetic acid
CID 57147365
5-fluoro-1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 139053601
5-fluoro-1-[4-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 14541189
3-[1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoic acid
CID 91043014
(5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolane-2-carboxylic acid
CID 70610848
5-ethenyl-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 89341494
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane
CID 174884873
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-5-methyl(1,3-15N2)pyrimidine-2,4-dione
CID 118855773
5-(4-fluorophenyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 11151381
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;2,3,4,5-tetrahydroxy-6-oxohexanoic acid
CID 174741283
5-(2-hydroxyethyl)-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 71749030

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid?
The IUPAC name of 5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid (CID 88689144) is 5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid.
What is the SMILES notation for 5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid?
The canonical SMILES for 5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid is O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O.O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F.
What is the InChIKey of 5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid?
The InChIKey is UAVCSHPMGXRPSS-ZXQCHHPPSA-N. The full InChI is InChI=1S/C9H11FN2O5.C6H10O7/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7;7-1-2(8)3(9)4(10)5(11)6(12)13/h2,5-7,13-14H,1,3H2,(H,11,15,16);1-5,8-11H,(H,12,13)/t5-,6+,7+;2-,3+,4-,5-/m00/s1.
What are the key properties of 5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid?
5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid has a molecular weight of 440.33 g/mol, XLogP of -4.97, 7 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid is sourced from PubChem (CID 88689144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).