2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-2-fluoroacetic acid

C11H13FN2O8 — CID 174453681

IUPAC2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-2-fluoroacetic acid
SMILESO=C(O)C(F)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O
InChIInChI=1S/C11H13FN2O8/c12-5(10(19)20)3-1-14(11(21)13-8(3)18)9-7(17)6(16)4(2-15)22-9/h1,4-7,9,15-17H,2H2,(H,19,20)(H,13,18,21)/t4-,5?,6-,7-,9-/m1/s1
InChIKeyPQSDTCRATQQCJF-QADQDURISA-N
MW320.23 g/mol
LogP-2.76
Rot. Bonds4

About 2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-2-fluoroacetic acid

2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-2-fluoroacetic acid (PubChem CID 174453681) has the molecular formula C11H13FN2O8 and a molecular weight of 320.23 g/mol. Its IUPAC name is 2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-2-fluoroacetic acid.

Molecular Properties

Compound Name2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-2-fluoroacetic acid
PubChem CID174453681
Molecular FormulaC11H13FN2O8
Molecular Weight320.23 g/mol
Exact Mass320.07
IUPAC Name2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-2-fluoroacetic acid
SMILESO=C(O)C(F)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O
InChIInChI=1S/C11H13FN2O8/c12-5(10(19)20)3-1-14(11(21)13-8(3)18)9-7(17)6(16)4(2-15)22-9/h1,4-7,9,15-17H,2H2,(H,19,20)(H,13,18,21)/t4-,5?,6-,7-,9-/m1/s1
InChIKeyPQSDTCRATQQCJF-QADQDURISA-N
XLogP-2.76
TPSA162.08 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.23
LogP ≤ 5-2.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

2-[1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetic acid
CID 57091267
1-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 7059460
methyl (2R)-2-[1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-2-hydroxyacetate
CID 172872890
methyl 2-[1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-2-hydroxyacetate
CID 90230890
1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-propan-2-ylpyrimidine-2,4-dione
CID 56668073
2-[1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]-2-hydroxyacetic acid
CID 87194780
1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-iodo-1-methoxyethyl)pyrimidine-2,4-dione
CID 46876830
1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 3001487
1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 7282395
1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-sulfanylpyrimidine-2,4-dione
CID 57263964
5-chloro-1-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 14308790
1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 46876101

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-2-fluoroacetic acid?
The IUPAC name of 2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-2-fluoroacetic acid (CID 174453681) is 2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-2-fluoroacetic acid.
What is the SMILES notation for 2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-2-fluoroacetic acid?
The canonical SMILES for 2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-2-fluoroacetic acid is O=C(O)C(F)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O.
What is the InChIKey of 2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-2-fluoroacetic acid?
The InChIKey is PQSDTCRATQQCJF-QADQDURISA-N. The full InChI is InChI=1S/C11H13FN2O8/c12-5(10(19)20)3-1-14(11(21)13-8(3)18)9-7(17)6(16)4(2-15)22-9/h1,4-7,9,15-17H,2H2,(H,19,20)(H,13,18,21)/t4-,5?,6-,7-,9-/m1/s1.
What are the key properties of 2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-2-fluoroacetic acid?
2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-2-fluoroacetic acid has a molecular weight of 320.23 g/mol, XLogP of -2.76, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-2-fluoroacetic acid is sourced from PubChem (CID 174453681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).