1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphono dihydrogen phosphate;phosphono (3,4,5,6-tetrahydroxy-1-oxohexan-2-yl) hydrogen phosphate

C15H30N2O25P4 — CID 175300620

About 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphono dihydrogen phosphate;phosphono (3,4,5,6-tetrahydroxy-1-oxohexan-2-yl) hydrogen phosphate

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphono dihydrogen phosphate;phosphono (3,4,5,6-tetrahydroxy-1-oxohexan-2-yl) hydrogen phosphate (PubChem CID 175300620) has the molecular formula C15H30N2O25P4 and a molecular weight of 762.29 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphono dihydrogen phosphate;phosphono (3,4,5,6-tetrahydroxy-1-oxohexan-2-yl) hydrogen phosphate.

Molecular Properties

• Compound Name: 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphono dihydrogen phosphate;phosphono (3,4,5,6-tetrahydroxy-1-oxohexan-2-yl) hydrogen phosphate
• PubChem CID: 175300620
• Molecular Formula: C15H30N2O25P4
• Molecular Weight: 762.29 g/mol
• Exact Mass: 762.01
• IUPAC Name: 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphono dihydrogen phosphate;phosphono (3,4,5,6-tetrahydroxy-1-oxohexan-2-yl) hydrogen phosphate
• SMILES: O=CC(OP(=O)(O)OP(=O)(O)O)C(O)C(O)C(O)CO.O=P(O)(O)OP(=O)(O)O.O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
• InChI: InChI=1S/C9H12N2O6.C6H14O12P2.H4O7P2/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16;7-1-3(9)5(10)6(11)4(2-8)17-20(15,16)18-19(12,13)14;1-8(2,3)7-9(4,5)6/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16);2-7,9-11H,1H2,(H,15,16)(H2,12,13,14);(H2,1,2,3)(H2,4,5,6)/t4-,6-,7-,8-;;/m1../s1
• InChIKey: ZVEKLVIHRFJRAL-WFIJOQBCSA-N
• XLogP: -6.81
• TPSA: 460.35 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 19
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	762.29
LogP ≤ 5	-6.81
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	19

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 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphono dihydrogen phosphate;phosphono (3,4,5,6-tetrahydroxy-1-oxohexan-2-yl) hydrogen phosphate?

The IUPAC name of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphono dihydrogen phosphate;phosphono (3,4,5,6-tetrahydroxy-1-oxohexan-2-yl) hydrogen phosphate (CID 175300620) is 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphono dihydrogen phosphate;phosphono (3,4,5,6-tetrahydroxy-1-oxohexan-2-yl) hydrogen phosphate.

What is the SMILES notation for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphono dihydrogen phosphate;phosphono (3,4,5,6-tetrahydroxy-1-oxohexan-2-yl) hydrogen phosphate?

The canonical SMILES for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphono dihydrogen phosphate;phosphono (3,4,5,6-tetrahydroxy-1-oxohexan-2-yl) hydrogen phosphate is O=CC(OP(=O)(O)OP(=O)(O)O)C(O)C(O)C(O)CO.O=P(O)(O)OP(=O)(O)O.O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1.

What is the InChIKey of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphono dihydrogen phosphate;phosphono (3,4,5,6-tetrahydroxy-1-oxohexan-2-yl) hydrogen phosphate?

The InChIKey is ZVEKLVIHRFJRAL-WFIJOQBCSA-N. The full InChI is InChI=1S/C9H12N2O6.C6H14O12P2.H4O7P2/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16;7-1-3(9)5(10)6(11)4(2-8)17-20(15,16)18-19(12,13)14;1-8(2,3)7-9(4,5)6/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16);2-7,9-11H,1H2,(H,15,16)(H2,12,13,14);(H2,1,2,3)(H2,4,5,6)/t4-,6-,7-,8-;;/m1../s1.

What are the key properties of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphono dihydrogen phosphate;phosphono (3,4,5,6-tetrahydroxy-1-oxohexan-2-yl) hydrogen phosphate?

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphono dihydrogen phosphate;phosphono (3,4,5,6-tetrahydroxy-1-oxohexan-2-yl) hydrogen phosphate has a molecular weight of 762.29 g/mol, XLogP of -6.81, 13 rotatable bonds, 15 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphono dihydrogen phosphate;phosphono (3,4,5,6-tetrahydroxy-1-oxohexan-2-yl) hydrogen phosphate is sourced from PubChem (CID 175300620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).