[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] [(2R,5S,6R)-6-methyl-5-(methylazaniumyl)oxan-2-yl] phosphate

C17H28N3O12P2- — CID 90657344

About [[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] [(2R,5S,6R)-6-methyl-5-(methylazaniumyl)oxan-2-yl] phosphate

[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] [(2R,5S,6R)-6-methyl-5-(methylazaniumyl)oxan-2-yl] phosphate (PubChem CID 90657344) has the molecular formula C17H28N3O12P2- and a molecular weight of 528.37 g/mol. Its IUPAC name is [[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] [(2R,5S,6R)-6-methyl-5-(methylazaniumyl)oxan-2-yl] phosphate.

Molecular Properties

• Compound Name: [[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] [(2R,5S,6R)-6-methyl-5-(methylazaniumyl)oxan-2-yl] phosphate
• PubChem CID: 90657344
• Molecular Formula: C17H28N3O12P2-
• Molecular Weight: 528.37 g/mol
• Exact Mass: 528.12
• IUPAC Name: [[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] [(2R,5S,6R)-6-methyl-5-(methylazaniumyl)oxan-2-yl] phosphate
• SMILES: C[NH2+][C@H]1CC[C@@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2O)O[C@@H]1C
• InChI: InChI=1S/C17H29N3O12P2/c1-9-7-20(17(23)19-16(9)22)14-6-12(21)13(30-14)8-28-33(24,25)32-34(26,27)31-15-5-4-11(18-3)10(2)29-15/h7,10-15,18,21H,4-6,8H2,1-3H3,(H,24,25)(H,26,27)(H,19,22,23)/p-1/t10-,11+,12+,13-,14-,15-/m1/s1
• InChIKey: JRJYBKLGPOKTLS-YXJLRHLOSA-M
• XLogP: -2.43
• TPSA: 218.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.37
LogP ≤ 5	-2.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] [(2R,5S,6R)-6-methyl-5-(methylazaniumyl)oxan-2-yl] phosphate (CID 90657344) is [[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] [(2R,5S,6R)-6-methyl-5-(methylazaniumyl)oxan-2-yl] phosphate.

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

The canonical SMILES for [[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] [(2R,5S,6R)-6-methyl-5-(methylazaniumyl)oxan-2-yl] phosphate is C[NH2+][C@H]1CC[C@@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2O)O[C@@H]1C.

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

The InChIKey is JRJYBKLGPOKTLS-YXJLRHLOSA-M. The full InChI is InChI=1S/C17H29N3O12P2/c1-9-7-20(17(23)19-16(9)22)14-6-12(21)13(30-14)8-28-33(24,25)32-34(26,27)31-15-5-4-11(18-3)10(2)29-15/h7,10-15,18,21H,4-6,8H2,1-3H3,(H,24,25)(H,26,27)(H,19,22,23)/p-1/t10-,11+,12+,13-,14-,15-/m1/s1.

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

[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] [(2R,5S,6R)-6-methyl-5-(methylazaniumyl)oxan-2-yl] phosphate has a molecular weight of 528.37 g/mol, XLogP of -2.43, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] [(2R,5S,6R)-6-methyl-5-(methylazaniumyl)oxan-2-yl] phosphate is sourced from PubChem (CID 90657344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).