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

C11H14N2O8 — CID 118606673

IUPAC2-[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]acetic acid
SMILESO=C(O)C[C@@]1(n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C11H14N2O8/c14-4-5-8(18)9(19)11(21-5,3-7(16)17)13-2-1-6(15)12-10(13)20/h1-2,5,8-9,14,18-19H,3-4H2,(H,16,17)(H,12,15,20)/t5-,8-,9-,11-/m1/s1
InChIKeyATQNJZZWRKWBEZ-MGUDNFKCSA-N
MW302.24 g/mol
LogP-3.22
Rot. Bonds4

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

2-[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]acetic acid (PubChem CID 118606673) has the molecular formula C11H14N2O8 and a molecular weight of 302.24 g/mol. Its IUPAC name is 2-[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]acetic acid
PubChem CID118606673
Molecular FormulaC11H14N2O8
Molecular Weight302.24 g/mol
Exact Mass302.08
IUPAC Name2-[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]acetic acid
SMILESO=C(O)C[C@@]1(n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C11H14N2O8/c14-4-5-8(18)9(19)11(21-5,3-7(16)17)13-2-1-6(15)12-10(13)20/h1-2,5,8-9,14,18-19H,3-4H2,(H,16,17)(H,12,15,20)/t5-,8-,9-,11-/m1/s1
InChIKeyATQNJZZWRKWBEZ-MGUDNFKCSA-N
XLogP-3.22
TPSA162.08 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.24
LogP ≤ 5-3.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 67732608
methyl 2-[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]acetate
CID 67381935
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-prop-2-enyloxolan-2-yl]pyrimidine-2,4-dione
CID 69262466
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 66840745
CID 163212134
CID 163212134
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(3,4,5-tribromothiophen-2-yl)methyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 70396998
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-nitrosooxolan-2-yl]pyrimidine-2,4-dione
CID 151862657
1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-propanoyloxolan-2-yl]pyrimidine-2,4-dione
CID 90013430
[(2S,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy hypobromite
CID 87666373
1-[(2S,3R,4S,5R)-2-butanoyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 69491113
1-[(2R,3R,4R,5R)-2-(2-aminoethyl)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 156637980
1-[(2S,3R,4R,5R)-2,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 66682129

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]acetic acid?
The IUPAC name of 2-[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]acetic acid (CID 118606673) is 2-[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]acetic acid.
What is the SMILES notation for 2-[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]acetic acid?
The canonical SMILES for 2-[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]acetic acid is O=C(O)C[C@@]1(n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of 2-[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]acetic acid?
The InChIKey is ATQNJZZWRKWBEZ-MGUDNFKCSA-N. The full InChI is InChI=1S/C11H14N2O8/c14-4-5-8(18)9(19)11(21-5,3-7(16)17)13-2-1-6(15)12-10(13)20/h1-2,5,8-9,14,18-19H,3-4H2,(H,16,17)(H,12,15,20)/t5-,8-,9-,11-/m1/s1.
What are the key properties of 2-[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]acetic acid?
2-[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]acetic acid has a molecular weight of 302.24 g/mol, XLogP of -3.22, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]acetic acid is sourced from PubChem (CID 118606673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).