1-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxypropane-1,2,3-tricarboxylic acid

C11H10N2O10 — CID 91113757

IUPAC1-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxypropane-1,2,3-tricarboxylic acid
SMILESO=C(O)CC(C(=O)O)C(OC(=O)c1cc(=O)[nH]c(=O)[nH]1)C(=O)O
InChIInChI=1S/C11H10N2O10/c14-5-2-4(12-11(22)13-5)10(21)23-7(9(19)20)3(8(17)18)1-6(15)16/h2-3,7H,1H2,(H,15,16)(H,17,18)(H,19,20)(H2,12,13,14,22)
InChIKeyWLDBLIKWBZUKNB-UHFFFAOYSA-N
MW330.21 g/mol
LogP-2.15
Rot. Bonds7

About 1-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxypropane-1,2,3-tricarboxylic acid

1-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxypropane-1,2,3-tricarboxylic acid (PubChem CID 91113757) has the molecular formula C11H10N2O10 and a molecular weight of 330.21 g/mol. Its IUPAC name is 1-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name1-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxypropane-1,2,3-tricarboxylic acid
PubChem CID91113757
Molecular FormulaC11H10N2O10
Molecular Weight330.21 g/mol
Exact Mass330.03
IUPAC Name1-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxypropane-1,2,3-tricarboxylic acid
SMILESO=C(O)CC(C(=O)O)C(OC(=O)c1cc(=O)[nH]c(=O)[nH]1)C(=O)O
InChIInChI=1S/C11H10N2O10/c14-5-2-4(12-11(22)13-5)10(21)23-7(9(19)20)3(8(17)18)1-6(15)16/h2-3,7H,1H2,(H,15,16)(H,17,18)(H,19,20)(H2,12,13,14,22)
InChIKeyWLDBLIKWBZUKNB-UHFFFAOYSA-N
XLogP-2.15
TPSA203.92 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.21
LogP ≤ 5-2.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of 1-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxypropane-1,2,3-tricarboxylic acid (CID 91113757) is 1-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 1-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 1-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxypropane-1,2,3-tricarboxylic acid is O=C(O)CC(C(=O)O)C(OC(=O)c1cc(=O)[nH]c(=O)[nH]1)C(=O)O.
What is the InChIKey of 1-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxypropane-1,2,3-tricarboxylic acid?
The InChIKey is WLDBLIKWBZUKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O10/c14-5-2-4(12-11(22)13-5)10(21)23-7(9(19)20)3(8(17)18)1-6(15)16/h2-3,7H,1H2,(H,15,16)(H,17,18)(H,19,20)(H2,12,13,14,22).
What are the key properties of 1-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxypropane-1,2,3-tricarboxylic acid?
1-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxypropane-1,2,3-tricarboxylic acid has a molecular weight of 330.21 g/mol, XLogP of -2.15, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 91113757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).