[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;2,3,4,5,6-pentahydroxyhexanal

C15H25N2O15P — CID 166720826

About [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;2,3,4,5,6-pentahydroxyhexanal

[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;2,3,4,5,6-pentahydroxyhexanal (PubChem CID 166720826) has the molecular formula C15H25N2O15P and a molecular weight of 504.34 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;2,3,4,5,6-pentahydroxyhexanal.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;2,3,4,5,6-pentahydroxyhexanal
• PubChem CID: 166720826
• Molecular Formula: C15H25N2O15P
• Molecular Weight: 504.34 g/mol
• Exact Mass: 504.10
• IUPAC Name: [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;2,3,4,5,6-pentahydroxyhexanal
• SMILES: O=CC(O)C(O)C(O)C(O)CO.O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
• InChI: InChI=1S/C9H13N2O9P.C6H12O6/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18;7-1-3(9)5(11)6(12)4(10)2-8/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18);1,3-6,8-12H,2H2/t4-,6-,7-,8-;/m1./s1
• InChIKey: LTGAFNJIPVPKSX-IAIGYFSYSA-N
• XLogP: -6.11
• TPSA: 289.53 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	504.34
LogP ≤ 5	-6.11
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;2,3,4,5,6-pentahydroxyhexanal?

The IUPAC name of [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;2,3,4,5,6-pentahydroxyhexanal (CID 166720826) is [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;2,3,4,5,6-pentahydroxyhexanal.

What is the SMILES notation for [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;2,3,4,5,6-pentahydroxyhexanal?

The canonical SMILES for [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;2,3,4,5,6-pentahydroxyhexanal is O=CC(O)C(O)C(O)C(O)CO.O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1.

What is the InChIKey of [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;2,3,4,5,6-pentahydroxyhexanal?

The InChIKey is LTGAFNJIPVPKSX-IAIGYFSYSA-N. The full InChI is InChI=1S/C9H13N2O9P.C6H12O6/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18;7-1-3(9)5(11)6(12)4(10)2-8/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18);1,3-6,8-12H,2H2/t4-,6-,7-,8-;/m1./s1.

What are the key properties of [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;2,3,4,5,6-pentahydroxyhexanal?

[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;2,3,4,5,6-pentahydroxyhexanal has a molecular weight of 504.34 g/mol, XLogP of -6.11, 9 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;2,3,4,5,6-pentahydroxyhexanal is sourced from PubChem (CID 166720826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).