2-(6-aminopurin-9-yl)-5-[[[[[[5-(6-aminopurin-9-yl)-3,4-dimethyloxolan-2-yl]methoxy-methylphosphoryl]oxy-methylphosphoryl]oxy-methylphosphoryl]oxy-methylphosphoryl]oxymethyl]oxolane-3,4-diol

C26H40N10O13P4 — CID 90771335

About 2-(6-aminopurin-9-yl)-5-[[[[[[5-(6-aminopurin-9-yl)-3,4-dimethyloxolan-2-yl]methoxy-methylphosphoryl]oxy-methylphosphoryl]oxy-methylphosphoryl]oxy-methylphosphoryl]oxymethyl]oxolane-3,4-diol

2-(6-aminopurin-9-yl)-5-[[[[[[5-(6-aminopurin-9-yl)-3,4-dimethyloxolan-2-yl]methoxy-methylphosphoryl]oxy-methylphosphoryl]oxy-methylphosphoryl]oxy-methylphosphoryl]oxymethyl]oxolane-3,4-diol (PubChem CID 90771335) has the molecular formula C26H40N10O13P4 and a molecular weight of 824.56 g/mol. Its IUPAC name is 2-(6-aminopurin-9-yl)-5-[[[[[[5-(6-aminopurin-9-yl)-3,4-dimethyloxolan-2-yl]methoxy-methylphosphoryl]oxy-methylphosphoryl]oxy-methylphosphoryl]oxy-methylphosphoryl]oxymethyl]oxolane-3,4-diol.

Molecular Properties

• Compound Name: 2-(6-aminopurin-9-yl)-5-[[[[[[5-(6-aminopurin-9-yl)-3,4-dimethyloxolan-2-yl]methoxy-methylphosphoryl]oxy-methylphosphoryl]oxy-methylphosphoryl]oxy-methylphosphoryl]oxymethyl]oxolane-3,4-diol
• PubChem CID: 90771335
• Molecular Formula: C26H40N10O13P4
• Molecular Weight: 824.56 g/mol
• Exact Mass: 824.17
• IUPAC Name: 2-(6-aminopurin-9-yl)-5-[[[[[[5-(6-aminopurin-9-yl)-3,4-dimethyloxolan-2-yl]methoxy-methylphosphoryl]oxy-methylphosphoryl]oxy-methylphosphoryl]oxy-methylphosphoryl]oxymethyl]oxolane-3,4-diol
• SMILES: CC1C(COP(C)(=O)OP(C)(=O)OP(C)(=O)OP(C)(=O)OCC2OC(n3cnc4c(N)ncnc43)C(O)C2O)OC(n2cnc3c(N)ncnc32)C1C
• InChI: InChI=1S/C26H40N10O13P4/c1-13-14(2)25(35-11-33-17-21(27)29-9-31-23(17)35)45-15(13)7-43-50(3,39)47-52(5,41)49-53(6,42)48-51(4,40)44-8-16-19(37)20(38)26(46-16)36-12-34-18-22(28)30-10-32-24(18)36/h9-16,19-20,25-26,37-38H,7-8H2,1-6H3,(H2,27,29,31)(H2,28,30,32)
• InChIKey: NZXPPTACJPBJDF-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 312.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.56
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	4
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 2-(6-aminopurin-9-yl)-5-[[[[[[5-(6-aminopurin-9-yl)-3,4-dimethyloxolan-2-yl]methoxy-methylphosphoryl]oxy-methylphosphoryl]oxy-methylphosphoryl]oxy-methylphosphoryl]oxymethyl]oxolane-3,4-diol?

The IUPAC name of 2-(6-aminopurin-9-yl)-5-[[[[[[5-(6-aminopurin-9-yl)-3,4-dimethyloxolan-2-yl]methoxy-methylphosphoryl]oxy-methylphosphoryl]oxy-methylphosphoryl]oxy-methylphosphoryl]oxymethyl]oxolane-3,4-diol (CID 90771335) is 2-(6-aminopurin-9-yl)-5-[[[[[[5-(6-aminopurin-9-yl)-3,4-dimethyloxolan-2-yl]methoxy-methylphosphoryl]oxy-methylphosphoryl]oxy-methylphosphoryl]oxy-methylphosphoryl]oxymethyl]oxolane-3,4-diol.

What is the SMILES notation for 2-(6-aminopurin-9-yl)-5-[[[[[[5-(6-aminopurin-9-yl)-3,4-dimethyloxolan-2-yl]methoxy-methylphosphoryl]oxy-methylphosphoryl]oxy-methylphosphoryl]oxy-methylphosphoryl]oxymethyl]oxolane-3,4-diol?

The canonical SMILES for 2-(6-aminopurin-9-yl)-5-[[[[[[5-(6-aminopurin-9-yl)-3,4-dimethyloxolan-2-yl]methoxy-methylphosphoryl]oxy-methylphosphoryl]oxy-methylphosphoryl]oxy-methylphosphoryl]oxymethyl]oxolane-3,4-diol is CC1C(COP(C)(=O)OP(C)(=O)OP(C)(=O)OP(C)(=O)OCC2OC(n3cnc4c(N)ncnc43)C(O)C2O)OC(n2cnc3c(N)ncnc32)C1C.

What is the InChIKey of 2-(6-aminopurin-9-yl)-5-[[[[[[5-(6-aminopurin-9-yl)-3,4-dimethyloxolan-2-yl]methoxy-methylphosphoryl]oxy-methylphosphoryl]oxy-methylphosphoryl]oxy-methylphosphoryl]oxymethyl]oxolane-3,4-diol?

The InChIKey is NZXPPTACJPBJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N10O13P4/c1-13-14(2)25(35-11-33-17-21(27)29-9-31-23(17)35)45-15(13)7-43-50(3,39)47-52(5,41)49-53(6,42)48-51(4,40)44-8-16-19(37)20(38)26(46-16)36-12-34-18-22(28)30-10-32-24(18)36/h9-16,19-20,25-26,37-38H,7-8H2,1-6H3,(H2,27,29,31)(H2,28,30,32).

What are the key properties of 2-(6-aminopurin-9-yl)-5-[[[[[[5-(6-aminopurin-9-yl)-3,4-dimethyloxolan-2-yl]methoxy-methylphosphoryl]oxy-methylphosphoryl]oxy-methylphosphoryl]oxy-methylphosphoryl]oxymethyl]oxolane-3,4-diol?

2-(6-aminopurin-9-yl)-5-[[[[[[5-(6-aminopurin-9-yl)-3,4-dimethyloxolan-2-yl]methoxy-methylphosphoryl]oxy-methylphosphoryl]oxy-methylphosphoryl]oxy-methylphosphoryl]oxymethyl]oxolane-3,4-diol has a molecular weight of 824.56 g/mol, XLogP of 2.99, 14 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-aminopurin-9-yl)-5-[[[[[[5-(6-aminopurin-9-yl)-3,4-dimethyloxolan-2-yl]methoxy-methylphosphoryl]oxy-methylphosphoryl]oxy-methylphosphoryl]oxy-methylphosphoryl]oxymethyl]oxolane-3,4-diol is sourced from PubChem (CID 90771335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).