[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroperoxy-3-hydroxyoxolan-2-yl]methyl prop-2-ynoate

C12H12N2O8 — CID 175061467

IUPAC[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroperoxy-3-hydroxyoxolan-2-yl]methyl prop-2-ynoate
SMILESC#CC(=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](OO)[C@H]1O
InChIInChI=1S/C12H12N2O8/c1-2-8(16)20-5-6-9(17)10(22-19)11(21-6)14-4-3-7(15)13-12(14)18/h1,3-4,6,9-11,17,19H,5H2,(H,13,15,18)/t6-,9+,10-,11-/m1/s1
InChIKeyOLUHNEGCOSUKAC-PZNDFVKQSA-N
MW312.23 g/mol
LogP-2.17
Rot. Bonds4

About [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroperoxy-3-hydroxyoxolan-2-yl]methyl prop-2-ynoate

[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroperoxy-3-hydroxyoxolan-2-yl]methyl prop-2-ynoate (PubChem CID 175061467) has the molecular formula C12H12N2O8 and a molecular weight of 312.23 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroperoxy-3-hydroxyoxolan-2-yl]methyl prop-2-ynoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroperoxy-3-hydroxyoxolan-2-yl]methyl prop-2-ynoate
PubChem CID175061467
Molecular FormulaC12H12N2O8
Molecular Weight312.23 g/mol
Exact Mass312.06
IUPAC Name[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroperoxy-3-hydroxyoxolan-2-yl]methyl prop-2-ynoate
SMILESC#CC(=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](OO)[C@H]1O
InChIInChI=1S/C12H12N2O8/c1-2-8(16)20-5-6-9(17)10(22-19)11(21-6)14-4-3-7(15)13-12(14)18/h1,3-4,6,9-11,17,19H,5H2,(H,13,15,18)/t6-,9+,10-,11-/m1/s1
InChIKeyOLUHNEGCOSUKAC-PZNDFVKQSA-N
XLogP-2.17
TPSA140.08 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.23
LogP ≤ 5-2.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroperoxy-3-hydroxyoxolan-2-yl]methyl prop-2-ynoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S,3R,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl carbamate
CID 124680568
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-bromoacetate
CID 3082267
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-prop-2-ynylcarbamate
CID 51354907
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 677806
[(2S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl benzoate
CID 67175751
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-methylprop-2-enoate
CID 101006549
[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate
CID 170319167
1-[(2R,3R,4S,5R)-4-ethynoxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 170171584
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 12896719
1-[(2S,5S)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 57303965
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 68666642
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl ethenyl carbonate
CID 10591323

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroperoxy-3-hydroxyoxolan-2-yl]methyl prop-2-ynoate?
The IUPAC name of [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroperoxy-3-hydroxyoxolan-2-yl]methyl prop-2-ynoate (CID 175061467) is [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroperoxy-3-hydroxyoxolan-2-yl]methyl prop-2-ynoate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroperoxy-3-hydroxyoxolan-2-yl]methyl prop-2-ynoate?
The canonical SMILES for [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroperoxy-3-hydroxyoxolan-2-yl]methyl prop-2-ynoate is C#CC(=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](OO)[C@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroperoxy-3-hydroxyoxolan-2-yl]methyl prop-2-ynoate?
The InChIKey is OLUHNEGCOSUKAC-PZNDFVKQSA-N. The full InChI is InChI=1S/C12H12N2O8/c1-2-8(16)20-5-6-9(17)10(22-19)11(21-6)14-4-3-7(15)13-12(14)18/h1,3-4,6,9-11,17,19H,5H2,(H,13,15,18)/t6-,9+,10-,11-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroperoxy-3-hydroxyoxolan-2-yl]methyl prop-2-ynoate?
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroperoxy-3-hydroxyoxolan-2-yl]methyl prop-2-ynoate has a molecular weight of 312.23 g/mol, XLogP of -2.17, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroperoxy-3-hydroxyoxolan-2-yl]methyl prop-2-ynoate is sourced from PubChem (CID 175061467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).