[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-aminooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C10H17N6O13P3 — CID 170904674

About [[5-(2-amino-6-oxo-1H-purin-9-yl)-3-aminooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-aminooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 170904674) has the molecular formula C10H17N6O13P3 and a molecular weight of 522.20 g/mol. Its IUPAC name is [[5-(2-amino-6-oxo-1H-purin-9-yl)-3-aminooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[5-(2-amino-6-oxo-1H-purin-9-yl)-3-aminooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 170904674
• Molecular Formula: C10H17N6O13P3
• Molecular Weight: 522.20 g/mol
• Exact Mass: 522.01
• IUPAC Name: [[5-(2-amino-6-oxo-1H-purin-9-yl)-3-aminooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: NOC1CC(n2cnc3c(=O)[nH]c(N)nc32)OC1COP(=O)(O)OP(=O)(O)OP(=O)(O)O
• InChI: InChI=1S/C10H17N6O13P3/c11-10-14-8-7(9(17)15-10)13-3-16(8)6-1-4(27-12)5(26-6)2-25-31(21,22)29-32(23,24)28-30(18,19)20/h3-6H,1-2,12H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,11,14,15,17)
• InChIKey: JDFUCZPRZYSQGR-UHFFFAOYSA-N
• XLogP: -1.41
• TPSA: 293.89 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	522.20
LogP ≤ 5	-1.41
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[5-(2-amino-6-oxo-1H-purin-9-yl)-3-aminooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[5-(2-amino-6-oxo-1H-purin-9-yl)-3-aminooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 170904674) is [[5-(2-amino-6-oxo-1H-purin-9-yl)-3-aminooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[5-(2-amino-6-oxo-1H-purin-9-yl)-3-aminooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[5-(2-amino-6-oxo-1H-purin-9-yl)-3-aminooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is NOC1CC(n2cnc3c(=O)[nH]c(N)nc32)OC1COP(=O)(O)OP(=O)(O)OP(=O)(O)O.

What is the InChIKey of [[5-(2-amino-6-oxo-1H-purin-9-yl)-3-aminooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is JDFUCZPRZYSQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N6O13P3/c11-10-14-8-7(9(17)15-10)13-3-16(8)6-1-4(27-12)5(26-6)2-25-31(21,22)29-32(23,24)28-30(18,19)20/h3-6H,1-2,12H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,11,14,15,17).

What are the key properties of [[5-(2-amino-6-oxo-1H-purin-9-yl)-3-aminooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-aminooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 522.20 g/mol, XLogP of -1.41, 9 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [[5-(2-amino-6-oxo-1H-purin-9-yl)-3-aminooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 170904674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).