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

C12H24N4O12P2 — CID 87794079

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

[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (trimethylazaniumyl) phosphate;hydrate (PubChem CID 87794079) has the molecular formula C12H24N4O12P2 and a molecular weight of 478.29 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (trimethylazaniumyl) phosphate;hydrate.

Molecular Properties

• Compound Name: [[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (trimethylazaniumyl) phosphate;hydrate
• PubChem CID: 87794079
• Molecular Formula: C12H24N4O12P2
• Molecular Weight: 478.29 g/mol
• Exact Mass: 478.09
• IUPAC Name: [[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (trimethylazaniumyl) phosphate;hydrate
• SMILES: C[N+](C)(C)OP(=O)([O-])OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O.O
• InChI: InChI=1S/C12H22N4O11P2.H2O/c1-16(2,3)26-29(22,23)27-28(20,21)24-6-7-9(17)10(18)11(25-7)15-5-4-8(13)14-12(15)19;/h4-5,7,9-11,17-18H,6H2,1-3H3,(H3-,13,14,19,20,21,22,23);1H2/t7-,9-,10-,11-;/m1./s1
• InChIKey: JRFPOLTUZVLGQA-VYFIMUGFSA-N
• XLogP: -3.14
• TPSA: 247.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.29
LogP ≤ 5	-3.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', '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-hydroxyphosphoryl] (trimethylazaniumyl) phosphate;hydrate?

The IUPAC name of [[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (trimethylazaniumyl) phosphate;hydrate (CID 87794079) is [[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (trimethylazaniumyl) phosphate;hydrate.

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

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

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

The InChIKey is JRFPOLTUZVLGQA-VYFIMUGFSA-N. The full InChI is InChI=1S/C12H22N4O11P2.H2O/c1-16(2,3)26-29(22,23)27-28(20,21)24-6-7-9(17)10(18)11(25-7)15-5-4-8(13)14-12(15)19;/h4-5,7,9-11,17-18H,6H2,1-3H3,(H3-,13,14,19,20,21,22,23);1H2/t7-,9-,10-,11-;/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-hydroxyphosphoryl] (trimethylazaniumyl) phosphate;hydrate?

[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (trimethylazaniumyl) phosphate;hydrate has a molecular weight of 478.29 g/mol, XLogP of -3.14, 8 rotatable bonds, 4 hydrogen bond donors, and 13 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-hydroxyphosphoryl] (trimethylazaniumyl) phosphate;hydrate is sourced from PubChem (CID 87794079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).