[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] (trimethylazaniumyl)methyl phosphate

C13H23N4O11P2- — CID 24867839

About [[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] (trimethylazaniumyl)methyl phosphate

[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] (trimethylazaniumyl)methyl phosphate (PubChem CID 24867839) has the molecular formula C13H23N4O11P2- and a molecular weight of 473.29 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] (trimethylazaniumyl)methyl phosphate.

Molecular Properties

• Compound Name: [[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] (trimethylazaniumyl)methyl phosphate
• PubChem CID: 24867839
• Molecular Formula: C13H23N4O11P2-
• Molecular Weight: 473.29 g/mol
• Exact Mass: 473.08
• IUPAC Name: [[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] (trimethylazaniumyl)methyl phosphate
• SMILES: C[N+](C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C13H24N4O11P2/c1-17(2,3)7-26-30(23,24)28-29(21,22)25-6-8-10(18)11(19)12(27-8)16-5-4-9(14)15-13(16)20/h4-5,8,10-12,18-19H,6-7H2,1-3H3,(H3-,14,15,20,21,22,23,24)/p-1/t8-,10-,11-,12-/m1/s1
• InChIKey: NTUKWLVBPUVIED-HJQYOEGKSA-M
• XLogP: -2.90
• TPSA: 218.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.29
LogP ≤ 5	-2.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] (trimethylazaniumyl)methyl phosphate?

The IUPAC name of [[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] (trimethylazaniumyl)methyl phosphate (CID 24867839) is [[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] (trimethylazaniumyl)methyl phosphate.

What is the SMILES notation for [[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] (trimethylazaniumyl)methyl phosphate?

The canonical SMILES for [[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] (trimethylazaniumyl)methyl phosphate is C[N+](C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O.

What is the InChIKey of [[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] (trimethylazaniumyl)methyl phosphate?

The InChIKey is NTUKWLVBPUVIED-HJQYOEGKSA-M. The full InChI is InChI=1S/C13H24N4O11P2/c1-17(2,3)7-26-30(23,24)28-29(21,22)25-6-8-10(18)11(19)12(27-8)16-5-4-9(14)15-13(16)20/h4-5,8,10-12,18-19H,6-7H2,1-3H3,(H3-,14,15,20,21,22,23,24)/p-1/t8-,10-,11-,12-/m1/s1.

What are the key properties of [[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] (trimethylazaniumyl)methyl phosphate?

[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] (trimethylazaniumyl)methyl phosphate has a molecular weight of 473.29 g/mol, XLogP of -2.90, 9 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] (trimethylazaniumyl)methyl phosphate is sourced from PubChem (CID 24867839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).