[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [azidomethoxy(hydroxy)phosphoryl] hydrogen phosphate

C11H17N8O13P3 — CID 175032329

About [[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [azidomethoxy(hydroxy)phosphoryl] hydrogen phosphate

[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [azidomethoxy(hydroxy)phosphoryl] hydrogen phosphate (PubChem CID 175032329) has the molecular formula C11H17N8O13P3 and a molecular weight of 562.22 g/mol. Its IUPAC name is [[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [azidomethoxy(hydroxy)phosphoryl] hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [azidomethoxy(hydroxy)phosphoryl] hydrogen phosphate
• PubChem CID: 175032329
• Molecular Formula: C11H17N8O13P3
• Molecular Weight: 562.22 g/mol
• Exact Mass: 562.01
• IUPAC Name: [[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [azidomethoxy(hydroxy)phosphoryl] hydrogen phosphate
• SMILES: [N-]=[N+]=NCOP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C[C@@H]1O
• InChI: InChI=1S/C11H17N8O13P3/c12-11-16-9-8(10(21)17-11)14-3-19(9)7-1-5(20)6(30-7)2-28-33(22,23)31-35(26,27)32-34(24,25)29-4-15-18-13/h3,5-7,20H,1-2,4H2,(H,22,23)(H,24,25)(H,26,27)(H3,12,16,17,21)/t5-,6+,7+/m0/s1
• InChIKey: NFVSBXBVRLJROJ-RRKCRQDMSA-N
• XLogP: -0.01
• TPSA: 316.63 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	562.22
LogP ≤ 5	-0.01
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [azidomethoxy(hydroxy)phosphoryl] hydrogen phosphate?

The IUPAC name of [[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [azidomethoxy(hydroxy)phosphoryl] hydrogen phosphate (CID 175032329) is [[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [azidomethoxy(hydroxy)phosphoryl] hydrogen phosphate.

What is the SMILES notation for [[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [azidomethoxy(hydroxy)phosphoryl] hydrogen phosphate?

The canonical SMILES for [[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [azidomethoxy(hydroxy)phosphoryl] hydrogen phosphate is [N-]=[N+]=NCOP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C[C@@H]1O.

What is the InChIKey of [[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [azidomethoxy(hydroxy)phosphoryl] hydrogen phosphate?

The InChIKey is NFVSBXBVRLJROJ-RRKCRQDMSA-N. The full InChI is InChI=1S/C11H17N8O13P3/c12-11-16-9-8(10(21)17-11)14-3-19(9)7-1-5(20)6(30-7)2-28-33(22,23)31-35(26,27)32-34(24,25)29-4-15-18-13/h3,5-7,20H,1-2,4H2,(H,22,23)(H,24,25)(H,26,27)(H3,12,16,17,21)/t5-,6+,7+/m0/s1.

What are the key properties of [[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [azidomethoxy(hydroxy)phosphoryl] hydrogen phosphate?

[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [azidomethoxy(hydroxy)phosphoryl] hydrogen phosphate has a molecular weight of 562.22 g/mol, XLogP of -0.01, 11 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [azidomethoxy(hydroxy)phosphoryl] hydrogen phosphate is sourced from PubChem (CID 175032329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).