[(2R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-methoxyoxolan-2-yl]methoxy-oxidophosphoryl]oxyoxolan-3-yl]oxy-oxidophosphoryl]oxyoxolan-2-yl]methoxy-methylphosphinate

C31H37N15O15P3-3 — CID 140680403

About [(2R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-methoxyoxolan-2-yl]methoxy-oxidophosphoryl]oxyoxolan-3-yl]oxy-oxidophosphoryl]oxyoxolan-2-yl]methoxy-methylphosphinate

[(2R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-methoxyoxolan-2-yl]methoxy-oxidophosphoryl]oxyoxolan-3-yl]oxy-oxidophosphoryl]oxyoxolan-2-yl]methoxy-methylphosphinate (PubChem CID 140680403) has the molecular formula C31H37N15O15P3-3 and a molecular weight of 952.65 g/mol. Its IUPAC name is [(2R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-methoxyoxolan-2-yl]methoxy-oxidophosphoryl]oxyoxolan-3-yl]oxy-oxidophosphoryl]oxyoxolan-2-yl]methoxy-methylphosphinate.

Molecular Properties

• Compound Name: [(2R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-methoxyoxolan-2-yl]methoxy-oxidophosphoryl]oxyoxolan-3-yl]oxy-oxidophosphoryl]oxyoxolan-2-yl]methoxy-methylphosphinate
• PubChem CID: 140680403
• Molecular Formula: C31H37N15O15P3-3
• Molecular Weight: 952.65 g/mol
• Exact Mass: 952.18
• IUPAC Name: [(2R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-methoxyoxolan-2-yl]methoxy-oxidophosphoryl]oxyoxolan-3-yl]oxy-oxidophosphoryl]oxyoxolan-2-yl]methoxy-methylphosphinate
• SMILES: COC1C[C@H](n2cnc3c(N)ncnc32)O[C@@H]1COP(=O)([O-])O[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C[C@H]1OP(=O)([O-])OC1C[C@H](n2cnc3c(N)ncnc32)O[C@@H]1COP(C)(=O)[O-]
• InChI: InChI=1S/C31H40N15O15P3/c1-53-14-3-19(44-11-41-22-25(32)35-8-38-28(22)44)56-17(14)7-55-63(49,50)61-31-16(5-21(58-31)46-13-43-24-27(34)37-10-40-30(24)46)60-64(51,52)59-15-4-20(57-18(15)6-54-62(2,47)48)45-12-42-23-26(33)36-9-39-29(23)45/h8-21,31H,3-7H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H2,32,35,38)(H2,33,36,39)(H2,34,37,40)/p-3/t14?,15?,16-,17-,18-,19-,20-,21-,31-/m1/s1
• InChIKey: KBQNDJCMGRBUQB-ZOURMSGESA-K
• XLogP: -0.97
• TPSA: 412.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 30
• Rotatable Bonds: 16
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	952.65
LogP ≤ 5	-0.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-methoxyoxolan-2-yl]methoxy-oxidophosphoryl]oxyoxolan-3-yl]oxy-oxidophosphoryl]oxyoxolan-2-yl]methoxy-methylphosphinate?

The IUPAC name of [(2R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-methoxyoxolan-2-yl]methoxy-oxidophosphoryl]oxyoxolan-3-yl]oxy-oxidophosphoryl]oxyoxolan-2-yl]methoxy-methylphosphinate (CID 140680403) is [(2R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-methoxyoxolan-2-yl]methoxy-oxidophosphoryl]oxyoxolan-3-yl]oxy-oxidophosphoryl]oxyoxolan-2-yl]methoxy-methylphosphinate.

What is the SMILES notation for [(2R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-methoxyoxolan-2-yl]methoxy-oxidophosphoryl]oxyoxolan-3-yl]oxy-oxidophosphoryl]oxyoxolan-2-yl]methoxy-methylphosphinate?

The canonical SMILES for [(2R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-methoxyoxolan-2-yl]methoxy-oxidophosphoryl]oxyoxolan-3-yl]oxy-oxidophosphoryl]oxyoxolan-2-yl]methoxy-methylphosphinate is COC1C[C@H](n2cnc3c(N)ncnc32)O[C@@H]1COP(=O)([O-])O[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C[C@H]1OP(=O)([O-])OC1C[C@H](n2cnc3c(N)ncnc32)O[C@@H]1COP(C)(=O)[O-].

What is the InChIKey of [(2R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-methoxyoxolan-2-yl]methoxy-oxidophosphoryl]oxyoxolan-3-yl]oxy-oxidophosphoryl]oxyoxolan-2-yl]methoxy-methylphosphinate?

The InChIKey is KBQNDJCMGRBUQB-ZOURMSGESA-K. The full InChI is InChI=1S/C31H40N15O15P3/c1-53-14-3-19(44-11-41-22-25(32)35-8-38-28(22)44)56-17(14)7-55-63(49,50)61-31-16(5-21(58-31)46-13-43-24-27(34)37-10-40-30(24)46)60-64(51,52)59-15-4-20(57-18(15)6-54-62(2,47)48)45-12-42-23-26(33)36-9-39-29(23)45/h8-21,31H,3-7H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H2,32,35,38)(H2,33,36,39)(H2,34,37,40)/p-3/t14?,15?,16-,17-,18-,19-,20-,21-,31-/m1/s1.

What are the key properties of [(2R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-methoxyoxolan-2-yl]methoxy-oxidophosphoryl]oxyoxolan-3-yl]oxy-oxidophosphoryl]oxyoxolan-2-yl]methoxy-methylphosphinate?

[(2R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-methoxyoxolan-2-yl]methoxy-oxidophosphoryl]oxyoxolan-3-yl]oxy-oxidophosphoryl]oxyoxolan-2-yl]methoxy-methylphosphinate has a molecular weight of 952.65 g/mol, XLogP of -0.97, 16 rotatable bonds, 3 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-methoxyoxolan-2-yl]methoxy-oxidophosphoryl]oxyoxolan-3-yl]oxy-oxidophosphoryl]oxyoxolan-2-yl]methoxy-methylphosphinate is sourced from PubChem (CID 140680403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).