tetrasodium;[5-(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate;[3,4-dihydroxy-5-(6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl phosphate

C20H25N9Na4O16P2 — CID 171035222

About tetrasodium;[5-(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate;[3,4-dihydroxy-5-(6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl phosphate

tetrasodium;[5-(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate;[3,4-dihydroxy-5-(6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl phosphate (PubChem CID 171035222) has the molecular formula C20H25N9Na4O16P2 and a molecular weight of 801.37 g/mol. Its IUPAC name is tetrasodium;[5-(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate;[3,4-dihydroxy-5-(6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl phosphate.

Molecular Properties

• Compound Name: tetrasodium;[5-(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate;[3,4-dihydroxy-5-(6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl phosphate
• PubChem CID: 171035222
• Molecular Formula: C20H25N9Na4O16P2
• Molecular Weight: 801.37 g/mol
• Exact Mass: 801.05
• IUPAC Name: tetrasodium;[5-(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate;[3,4-dihydroxy-5-(6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl phosphate
• SMILES: NC1=NC2C(N=CN2C2OC(COP(=O)([O-])[O-])C(O)C2O)C(=O)N1.O=C1N=CN=C2C1N=CN2C1OC(COP(=O)([O-])[O-])C(O)C1O.[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C10H16N5O8P.C10H13N4O8P.4Na/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21;15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17;;;;/h2-7,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18);2-7,10,15-16H,1H2,(H2,18,19,20);;;;/q;;4*+1/p-4
• InChIKey: YKMQHVGLDSMWMP-UHFFFAOYSA-J
• XLogP: -21.26
• TPSA: 384.69 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	801.37
LogP ≤ 5	-21.26
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tetrasodium;[5-(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate;[3,4-dihydroxy-5-(6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl phosphate?

The IUPAC name of tetrasodium;[5-(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate;[3,4-dihydroxy-5-(6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl phosphate (CID 171035222) is tetrasodium;[5-(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate;[3,4-dihydroxy-5-(6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl phosphate.

What is the SMILES notation for tetrasodium;[5-(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate;[3,4-dihydroxy-5-(6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl phosphate?

The canonical SMILES for tetrasodium;[5-(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate;[3,4-dihydroxy-5-(6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl phosphate is NC1=NC2C(N=CN2C2OC(COP(=O)([O-])[O-])C(O)C2O)C(=O)N1.O=C1N=CN=C2C1N=CN2C1OC(COP(=O)([O-])[O-])C(O)C1O.[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of tetrasodium;[5-(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate;[3,4-dihydroxy-5-(6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl phosphate?

The InChIKey is YKMQHVGLDSMWMP-UHFFFAOYSA-J. The full InChI is InChI=1S/C10H16N5O8P.C10H13N4O8P.4Na/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21;15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17;;;;/h2-7,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18);2-7,10,15-16H,1H2,(H2,18,19,20);;;;/q;;4*+1/p-4.

What are the key properties of tetrasodium;[5-(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate;[3,4-dihydroxy-5-(6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl phosphate?

tetrasodium;[5-(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate;[3,4-dihydroxy-5-(6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl phosphate has a molecular weight of 801.37 g/mol, XLogP of -21.26, 8 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for tetrasodium;[5-(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate;[3,4-dihydroxy-5-(6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl phosphate is sourced from PubChem (CID 171035222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).