[[(2R,3S,4R,5R)-4-amino-5-(6-aminopurin-9-yl)-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C11H19N6O12P3 — CID 87194317

About [[(2R,3S,4R,5R)-4-amino-5-(6-aminopurin-9-yl)-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3S,4R,5R)-4-amino-5-(6-aminopurin-9-yl)-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 87194317) has the molecular formula C11H19N6O12P3 and a molecular weight of 520.23 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-4-amino-5-(6-aminopurin-9-yl)-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3S,4R,5R)-4-amino-5-(6-aminopurin-9-yl)-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 87194317
• Molecular Formula: C11H19N6O12P3
• Molecular Weight: 520.23 g/mol
• Exact Mass: 520.03
• IUPAC Name: [[(2R,3S,4R,5R)-4-amino-5-(6-aminopurin-9-yl)-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: CO[C@H]1[C@@H](N)[C@H](n2cnc3c(N)ncnc32)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O
• InChI: InChI=1S/C11H19N6O12P3/c1-25-8-5(2-26-31(21,22)29-32(23,24)28-30(18,19)20)27-11(6(8)12)17-4-16-7-9(13)14-3-15-10(7)17/h3-6,8,11H,2,12H2,1H3,(H,21,22)(H,23,24)(H2,13,14,15)(H2,18,19,20)/t5-,6-,8-,11-/m1/s1
• InChIKey: NVOFRTUIESPFFF-HUKYDQBMSA-N
• XLogP: -1.01
• TPSA: 273.92 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	520.23
LogP ≤ 5	-1.01
H-Bond Donors ≤ 5	6
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)-4-amino-5-(6-aminopurin-9-yl)-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2R,3S,4R,5R)-4-amino-5-(6-aminopurin-9-yl)-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 87194317) is [[(2R,3S,4R,5R)-4-amino-5-(6-aminopurin-9-yl)-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(2R,3S,4R,5R)-4-amino-5-(6-aminopurin-9-yl)-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(2R,3S,4R,5R)-4-amino-5-(6-aminopurin-9-yl)-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is CO[C@H]1[C@@H](N)[C@H](n2cnc3c(N)ncnc32)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O.

What is the InChIKey of [[(2R,3S,4R,5R)-4-amino-5-(6-aminopurin-9-yl)-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is NVOFRTUIESPFFF-HUKYDQBMSA-N. The full InChI is InChI=1S/C11H19N6O12P3/c1-25-8-5(2-26-31(21,22)29-32(23,24)28-30(18,19)20)27-11(6(8)12)17-4-16-7-9(13)14-3-15-10(7)17/h3-6,8,11H,2,12H2,1H3,(H,21,22)(H,23,24)(H2,13,14,15)(H2,18,19,20)/t5-,6-,8-,11-/m1/s1.

What are the key properties of [[(2R,3S,4R,5R)-4-amino-5-(6-aminopurin-9-yl)-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(2R,3S,4R,5R)-4-amino-5-(6-aminopurin-9-yl)-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 520.23 g/mol, XLogP of -1.01, 9 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,4R,5R)-4-amino-5-(6-aminopurin-9-yl)-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 87194317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).