(2S,3S,4S,5R)-6-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

C10H11FN2O9 — CID 18392072

IUPAC(2S,3S,4S,5R)-6-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C(O)[C@H]1OC(On2cc(F)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C10H11FN2O9/c11-2-1-13(10(20)12-7(2)17)22-9-5(16)3(14)4(15)6(21-9)8(18)19/h1,3-6,9,14-16H,(H,18,19)(H,12,17,20)/t3-,4-,5+,6-,9?/m0/s1
InChIKeyAHJNITNGFCGPBC-XRRYEDILSA-N
MW322.20 g/mol
LogP-4.00
Rot. Bonds3

About (2S,3S,4S,5R)-6-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R)-6-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 18392072) has the molecular formula C10H11FN2O9 and a molecular weight of 322.20 g/mol. Its IUPAC name is (2S,3S,4S,5R)-6-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R)-6-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID18392072
Molecular FormulaC10H11FN2O9
Molecular Weight322.20 g/mol
Exact Mass322.04
IUPAC Name(2S,3S,4S,5R)-6-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C(O)[C@H]1OC(On2cc(F)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C10H11FN2O9/c11-2-1-13(10(20)12-7(2)17)22-9-5(16)3(14)4(15)6(21-9)8(18)19/h1,3-6,9,14-16H,(H,18,19)(H,12,17,20)/t3-,4-,5+,6-,9?/m0/s1
InChIKeyAHJNITNGFCGPBC-XRRYEDILSA-N
XLogP-4.00
TPSA171.31 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.20
LogP ≤ 5-4.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-6-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R)-6-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 18392072) is (2S,3S,4S,5R)-6-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R)-6-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R)-6-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is O=C(O)[C@H]1OC(On2cc(F)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4S,5R)-6-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is AHJNITNGFCGPBC-XRRYEDILSA-N. The full InChI is InChI=1S/C10H11FN2O9/c11-2-1-13(10(20)12-7(2)17)22-9-5(16)3(14)4(15)6(21-9)8(18)19/h1,3-6,9,14-16H,(H,18,19)(H,12,17,20)/t3-,4-,5+,6-,9?/m0/s1.
What are the key properties of (2S,3S,4S,5R)-6-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R)-6-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 322.20 g/mol, XLogP of -4.00, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-6-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 18392072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).