[[(2R,5R)-5-(3-amino-5-methyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C10H18N3O14P3 — CID 87534386

About [[(2R,5R)-5-(3-amino-5-methyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,5R)-5-(3-amino-5-methyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 87534386) has the molecular formula C10H18N3O14P3 and a molecular weight of 497.18 g/mol. Its IUPAC name is [[(2R,5R)-5-(3-amino-5-methyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,5R)-5-(3-amino-5-methyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 87534386
• Molecular Formula: C10H18N3O14P3
• Molecular Weight: 497.18 g/mol
• Exact Mass: 497.00
• IUPAC Name: [[(2R,5R)-5-(3-amino-5-methyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: Cc1cn([C@H]2CC(O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)n(N)c1=O
• InChI: InChI=1S/C10H18N3O14P3/c1-5-3-12(10(16)13(11)9(5)15)8-2-6(14)7(25-8)4-24-29(20,21)27-30(22,23)26-28(17,18)19/h3,6-8,14H,2,4,11H2,1H3,(H,20,21)(H,22,23)(H2,17,18,19)/t6?,7-,8-/m1/s1
• InChIKey: ZESAGKZRNQEQHQ-SPDVFEMOSA-N
• XLogP: -1.98
• TPSA: 259.30 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	497.18
LogP ≤ 5	-1.98
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 [[(2R,5R)-5-(3-amino-5-methyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2R,5R)-5-(3-amino-5-methyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 87534386) is [[(2R,5R)-5-(3-amino-5-methyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

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

The canonical SMILES for [[(2R,5R)-5-(3-amino-5-methyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is Cc1cn([C@H]2CC(O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)n(N)c1=O.

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

The InChIKey is ZESAGKZRNQEQHQ-SPDVFEMOSA-N. The full InChI is InChI=1S/C10H18N3O14P3/c1-5-3-12(10(16)13(11)9(5)15)8-2-6(14)7(25-8)4-24-29(20,21)27-30(22,23)26-28(17,18)19/h3,6-8,14H,2,4,11H2,1H3,(H,20,21)(H,22,23)(H2,17,18,19)/t6?,7-,8-/m1/s1.

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

[[(2R,5R)-5-(3-amino-5-methyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 497.18 g/mol, XLogP of -1.98, 8 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,5R)-5-(3-amino-5-methyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 87534386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).