[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid

C15H24N2O19P2 — CID 22797839

About [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid

[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid (PubChem CID 22797839) has the molecular formula C15H24N2O19P2 and a molecular weight of 598.30 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
• PubChem CID: 22797839
• Molecular Formula: C15H24N2O19P2
• Molecular Weight: 598.30 g/mol
• Exact Mass: 598.04
• IUPAC Name: [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
• SMILES: O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O.O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
• InChI: InChI=1S/C9H14N2O12P2.C6H10O7/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18;7-1-2(8)3(9)4(10)5(11)6(12)13/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18);1-5,8-11H,(H,12,13)/t4-,6-,7-,8-;2-,3+,4-,5-/m10/s1
• InChIKey: GTUHFDVKVRTYTA-RNSSISKFSA-N
• XLogP: -5.90
• TPSA: 353.13 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	598.30
LogP ≤ 5	-5.90
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	16

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 phosphono hydrogen phosphate;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid?

The IUPAC name of [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid (CID 22797839) is [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid.

What is the SMILES notation for [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid?

The canonical SMILES for [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid is O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O.O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=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 phosphono hydrogen phosphate;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid?

The InChIKey is GTUHFDVKVRTYTA-RNSSISKFSA-N. The full InChI is InChI=1S/C9H14N2O12P2.C6H10O7/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18;7-1-2(8)3(9)4(10)5(11)6(12)13/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18);1-5,8-11H,(H,12,13)/t4-,6-,7-,8-;2-,3+,4-,5-/m10/s1.

What are the key properties of [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid?

[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid has a molecular weight of 598.30 g/mol, XLogP of -5.90, 11 rotatable bonds, 11 hydrogen bond donors, and 16 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 phosphono hydrogen phosphate;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid is sourced from PubChem (CID 22797839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).