[(5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [[(3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate

C15H25N3O16P2 — CID 118370189

About [(5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [[(3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate

[(5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [[(3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate (PubChem CID 118370189) has the molecular formula C15H25N3O16P2 and a molecular weight of 565.32 g/mol. Its IUPAC name is [(5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [[(3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [[(3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
• PubChem CID: 118370189
• Molecular Formula: C15H25N3O16P2
• Molecular Weight: 565.32 g/mol
• Exact Mass: 565.07
• IUPAC Name: [(5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [[(3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
• SMILES: NC1C(OP(=O)(O)OP(=O)(O)OCC2OC(n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)OC(CO)[C@H](O)C1O
• InChI: InChI=1S/C15H25N3O16P2/c16-8-11(23)9(21)5(3-19)32-14(8)33-36(28,29)34-35(26,27)30-4-6-10(22)12(24)13(31-6)18-2-1-7(20)17-15(18)25/h1-2,5-6,8-14,19,21-24H,3-4,16H2,(H,26,27)(H,28,29)(H,17,20,25)/t5?,6?,8?,9-,10+,11?,12+,13?,14?/m0/s1
• InChIKey: CYKLRRKFBPBYEI-SUNRIHAJSA-N
• XLogP: -4.83
• TPSA: 302.78 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	565.32
LogP ≤ 5	-4.83
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [[(3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate (CID 118370189) is [(5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [[(3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate.

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

The canonical SMILES for [(5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [[(3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate is NC1C(OP(=O)(O)OP(=O)(O)OCC2OC(n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)OC(CO)[C@H](O)C1O.

What is the InChIKey of [(5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [[(3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?

The InChIKey is CYKLRRKFBPBYEI-SUNRIHAJSA-N. The full InChI is InChI=1S/C15H25N3O16P2/c16-8-11(23)9(21)5(3-19)32-14(8)33-36(28,29)34-35(26,27)30-4-6-10(22)12(24)13(31-6)18-2-1-7(20)17-15(18)25/h1-2,5-6,8-14,19,21-24H,3-4,16H2,(H,26,27)(H,28,29)(H,17,20,25)/t5?,6?,8?,9-,10+,11?,12+,13?,14?/m0/s1.

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

[(5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [[(3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate has a molecular weight of 565.32 g/mol, XLogP of -4.83, 9 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [[(3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate is sourced from PubChem (CID 118370189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).