[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl phosphate

C16H24N2O17P2-2 — CID 134831669

About [[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl phosphate

[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl phosphate (PubChem CID 134831669) has the molecular formula C16H24N2O17P2-2 and a molecular weight of 578.31 g/mol. Its IUPAC name is [[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl phosphate.

Molecular Properties

• Compound Name: [[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl phosphate
• PubChem CID: 134831669
• Molecular Formula: C16H24N2O17P2-2
• Molecular Weight: 578.31 g/mol
• Exact Mass: 578.06
• IUPAC Name: [[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl phosphate
• SMILES: O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@@H]3OC(CO)[C@H](O)C(O)C3O)C(O)C2O)c(=O)[nH]1
• InChI: InChI=1S/C16H26N2O17P2/c19-3-6-10(21)13(24)11(22)7(33-6)4-31-36(27,28)35-37(29,30)32-5-8-12(23)14(25)15(34-8)18-2-1-9(20)17-16(18)26/h1-2,6-8,10-15,19,21-25H,3-5H2,(H,27,28)(H,29,30)(H,17,20,26)/p-2/t6?,7-,8+,10-,11?,12?,13?,14?,15+/m0/s1
• InChIKey: KCVSDDRYJWSFGO-RIGBJKBMSA-L
• XLogP: -6.02
• TPSA: 302.65 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	578.31
LogP ≤ 5	-6.02
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl phosphate?

The IUPAC name of [[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl phosphate (CID 134831669) is [[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl phosphate.

What is the SMILES notation for [[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl phosphate?

The canonical SMILES for [[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl phosphate is O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@@H]3OC(CO)[C@H](O)C(O)C3O)C(O)C2O)c(=O)[nH]1.

What is the InChIKey of [[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl phosphate?

The InChIKey is KCVSDDRYJWSFGO-RIGBJKBMSA-L. The full InChI is InChI=1S/C16H26N2O17P2/c19-3-6-10(21)13(24)11(22)7(33-6)4-31-36(27,28)35-37(29,30)32-5-8-12(23)14(25)15(34-8)18-2-1-9(20)17-16(18)26/h1-2,6-8,10-15,19,21-25H,3-5H2,(H,27,28)(H,29,30)(H,17,20,26)/p-2/t6?,7-,8+,10-,11?,12?,13?,14?,15+/m0/s1.

What are the key properties of [[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl phosphate?

[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl phosphate has a molecular weight of 578.31 g/mol, XLogP of -6.02, 10 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl phosphate is sourced from PubChem (CID 134831669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).