[[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate

C9H17N3O15P4 — CID 90708490

About [[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate

[[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate (PubChem CID 90708490) has the molecular formula C9H17N3O15P4 and a molecular weight of 531.14 g/mol. Its IUPAC name is [[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
• PubChem CID: 90708490
• Molecular Formula: C9H17N3O15P4
• Molecular Weight: 531.14 g/mol
• Exact Mass: 530.96
• IUPAC Name: [[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
• SMILES: Nc1ccn([C@H]2CC[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)n1
• InChI: InChI=1S/C9H17N3O15P4/c10-7-3-4-12(9(13)11-7)8-2-1-6(24-8)5-23-29(17,18)26-31(21,22)27-30(19,20)25-28(14,15)16/h3-4,6,8H,1-2,5H2,(H,17,18)(H,19,20)(H,21,22)(H2,10,11,13)(H2,14,15,16)/t6-,8+/m0/s1
• InChIKey: ZVJVHCMJZNEDAO-POYBYMJQSA-N
• XLogP: -0.04
• TPSA: 276.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	531.14
LogP ≤ 5	-0.04
H-Bond Donors ≤ 5	6
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 [[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?

The IUPAC name of [[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate (CID 90708490) is [[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate.

What is the SMILES notation for [[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?

The canonical SMILES for [[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate is Nc1ccn([C@H]2CC[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)n1.

What is the InChIKey of [[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?

The InChIKey is ZVJVHCMJZNEDAO-POYBYMJQSA-N. The full InChI is InChI=1S/C9H17N3O15P4/c10-7-3-4-12(9(13)11-7)8-2-1-6(24-8)5-23-29(17,18)26-31(21,22)27-30(19,20)25-28(14,15)16/h3-4,6,8H,1-2,5H2,(H,17,18)(H,19,20)(H,21,22)(H2,10,11,13)(H2,14,15,16)/t6-,8+/m0/s1.

What are the key properties of [[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?

[[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate has a molecular weight of 531.14 g/mol, XLogP of -0.04, 10 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate is sourced from PubChem (CID 90708490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).