sodium [[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate

C21H26N7NaO15P2 — CID 172872274

About sodium [[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate

sodium [[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate (PubChem CID 172872274) has the molecular formula C21H26N7NaO15P2 and a molecular weight of 701.41 g/mol. Its IUPAC name is sodium [[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate.

Molecular Properties

• Compound Name: sodium [[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
• PubChem CID: 172872274
• Molecular Formula: C21H26N7NaO15P2
• Molecular Weight: 701.41 g/mol
• Exact Mass: 701.09
• IUPAC Name: sodium [[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
• SMILES: NC(=O)c1ccc[n+](C2OC(COP(=O)([O-])OP(=O)([O-])OCC3OC(n4cnc5c(=O)[nH]c(N)nc54)C(O)C3O)C(O)C2O)c1.[Na+]
• InChI: InChI=1S/C21H27N7O15P2.Na/c22-16(33)8-2-1-3-27(4-8)19-14(31)12(29)9(41-19)5-39-44(35,36)43-45(37,38)40-6-10-13(30)15(32)20(42-10)28-7-24-11-17(28)25-21(23)26-18(11)34;/h1-4,7,9-10,12-15,19-20,29-32H,5-6H2,(H6-,22,23,25,26,33,34,35,36,37,38);/q;+1/p-1
• InChIKey: SLNHYASGVPOCGG-UHFFFAOYSA-M
• XLogP: -7.98
• TPSA: 343.89 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	701.41
LogP ≤ 5	-7.98
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium [[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate?

The IUPAC name of sodium [[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate (CID 172872274) is sodium [[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate.

What is the SMILES notation for sodium [[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate?

The canonical SMILES for sodium [[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate is NC(=O)c1ccc[n+](C2OC(COP(=O)([O-])OP(=O)([O-])OCC3OC(n4cnc5c(=O)[nH]c(N)nc54)C(O)C3O)C(O)C2O)c1.[Na+].

What is the InChIKey of sodium [[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate?

The InChIKey is SLNHYASGVPOCGG-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H27N7O15P2.Na/c22-16(33)8-2-1-3-27(4-8)19-14(31)12(29)9(41-19)5-39-44(35,36)43-45(37,38)40-6-10-13(30)15(32)20(42-10)28-7-24-11-17(28)25-21(23)26-18(11)34;/h1-4,7,9-10,12-15,19-20,29-32H,5-6H2,(H6-,22,23,25,26,33,34,35,36,37,38);/q;+1/p-1.

What are the key properties of sodium [[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate?

sodium [[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate has a molecular weight of 701.41 g/mol, XLogP of -7.98, 11 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for sodium [[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate is sourced from PubChem (CID 172872274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).