[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4,5-trihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C9H16N3O15P3 — CID 170160648

About [[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4,5-trihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4,5-trihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 170160648) has the molecular formula C9H16N3O15P3 and a molecular weight of 499.16 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4,5-trihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4,5-trihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 170160648
• Molecular Formula: C9H16N3O15P3
• Molecular Weight: 499.16 g/mol
• Exact Mass: 498.98
• IUPAC Name: [[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4,5-trihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: Nc1ccn([C@]2(O)O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1
• InChI: InChI=1S/C9H16N3O15P3/c10-5-1-2-12(8(15)11-5)9(16)7(14)6(13)4(25-9)3-24-29(20,21)27-30(22,23)26-28(17,18)19/h1-2,4,6-7,13-14,16H,3H2,(H,20,21)(H,22,23)(H2,10,11,15)(H2,17,18,19)/t4-,6-,7-,9-/m1/s1
• InChIKey: UNAQQKLYMRGZHO-FJGDRVTGSA-N
• XLogP: -3.11
• TPSA: 290.65 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	499.16
LogP ≤ 5	-3.11
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4,5-trihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4,5-trihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 170160648) is [[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4,5-trihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4,5-trihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4,5-trihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is Nc1ccn([C@]2(O)O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1.

What is the InChIKey of [[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4,5-trihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is UNAQQKLYMRGZHO-FJGDRVTGSA-N. The full InChI is InChI=1S/C9H16N3O15P3/c10-5-1-2-12(8(15)11-5)9(16)7(14)6(13)4(25-9)3-24-29(20,21)27-30(22,23)26-28(17,18)19/h1-2,4,6-7,13-14,16H,3H2,(H,20,21)(H,22,23)(H2,10,11,15)(H2,17,18,19)/t4-,6-,7-,9-/m1/s1.

What are the key properties of [[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4,5-trihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4,5-trihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 499.16 g/mol, XLogP of -3.11, 8 rotatable bonds, 8 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)-3,4,5-trihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 170160648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).