2-[5-(6-aminopurin-9-yl)-4-[[5-(6-aminopurin-9-yl)-4-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]ethyl-methylphosphinic acid

C32H42N15O17P3 — CID 59637495

About 2-[5-(6-aminopurin-9-yl)-4-[[5-(6-aminopurin-9-yl)-4-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]ethyl-methylphosphinic acid

2-[5-(6-aminopurin-9-yl)-4-[[5-(6-aminopurin-9-yl)-4-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]ethyl-methylphosphinic acid (PubChem CID 59637495) has the molecular formula C32H42N15O17P3 and a molecular weight of 1001.70 g/mol. Its IUPAC name is 2-[5-(6-aminopurin-9-yl)-4-[[5-(6-aminopurin-9-yl)-4-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]ethyl-methylphosphinic acid.

Molecular Properties

• Compound Name: 2-[5-(6-aminopurin-9-yl)-4-[[5-(6-aminopurin-9-yl)-4-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]ethyl-methylphosphinic acid
• PubChem CID: 59637495
• Molecular Formula: C32H42N15O17P3
• Molecular Weight: 1001.70 g/mol
• Exact Mass: 1001.21
• IUPAC Name: 2-[5-(6-aminopurin-9-yl)-4-[[5-(6-aminopurin-9-yl)-4-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]ethyl-methylphosphinic acid
• SMILES: CP(=O)(O)CCC1OC(n2cnc3c(N)ncnc32)C(OP(=O)(O)OCC2OC(n3cnc4c(N)ncnc43)C(OP(=O)(O)OCC3OC(n4cnc5c(N)ncnc54)C(O)C3O)C2O)C1O
• InChI: InChI=1S/C32H42N15O17P3/c1-65(52,53)3-2-12-19(49)22(31(60-12)46-10-43-16-25(34)37-7-40-28(16)46)63-67(56,57)59-5-14-20(50)23(32(62-14)47-11-44-17-26(35)38-8-41-29(17)47)64-66(54,55)58-4-13-18(48)21(51)30(61-13)45-9-42-15-24(33)36-6-39-27(15)45/h6-14,18-23,30-32,48-51H,2-5H2,1H3,(H,52,53)(H,54,55)(H,56,57)(H2,33,36,39)(H2,34,37,40)(H2,35,38,41)
• InChIKey: XSHDLDKJRRZKGE-UHFFFAOYSA-N
• XLogP: -2.32
• TPSA: 466.29 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 29
• Rotatable Bonds: 16
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1001.70
LogP ≤ 5	-2.32
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-(6-aminopurin-9-yl)-4-[[5-(6-aminopurin-9-yl)-4-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]ethyl-methylphosphinic acid?

The IUPAC name of 2-[5-(6-aminopurin-9-yl)-4-[[5-(6-aminopurin-9-yl)-4-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]ethyl-methylphosphinic acid (CID 59637495) is 2-[5-(6-aminopurin-9-yl)-4-[[5-(6-aminopurin-9-yl)-4-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]ethyl-methylphosphinic acid.

What is the SMILES notation for 2-[5-(6-aminopurin-9-yl)-4-[[5-(6-aminopurin-9-yl)-4-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]ethyl-methylphosphinic acid?

The canonical SMILES for 2-[5-(6-aminopurin-9-yl)-4-[[5-(6-aminopurin-9-yl)-4-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]ethyl-methylphosphinic acid is CP(=O)(O)CCC1OC(n2cnc3c(N)ncnc32)C(OP(=O)(O)OCC2OC(n3cnc4c(N)ncnc43)C(OP(=O)(O)OCC3OC(n4cnc5c(N)ncnc54)C(O)C3O)C2O)C1O.

What is the InChIKey of 2-[5-(6-aminopurin-9-yl)-4-[[5-(6-aminopurin-9-yl)-4-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]ethyl-methylphosphinic acid?

The InChIKey is XSHDLDKJRRZKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N15O17P3/c1-65(52,53)3-2-12-19(49)22(31(60-12)46-10-43-16-25(34)37-7-40-28(16)46)63-67(56,57)59-5-14-20(50)23(32(62-14)47-11-44-17-26(35)38-8-41-29(17)47)64-66(54,55)58-4-13-18(48)21(51)30(61-13)45-9-42-15-24(33)36-6-39-27(15)45/h6-14,18-23,30-32,48-51H,2-5H2,1H3,(H,52,53)(H,54,55)(H,56,57)(H2,33,36,39)(H2,34,37,40)(H2,35,38,41).

What are the key properties of 2-[5-(6-aminopurin-9-yl)-4-[[5-(6-aminopurin-9-yl)-4-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]ethyl-methylphosphinic acid?

2-[5-(6-aminopurin-9-yl)-4-[[5-(6-aminopurin-9-yl)-4-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]ethyl-methylphosphinic acid has a molecular weight of 1001.70 g/mol, XLogP of -2.32, 16 rotatable bonds, 10 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(6-aminopurin-9-yl)-4-[[5-(6-aminopurin-9-yl)-4-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]ethyl-methylphosphinic acid is sourced from PubChem (CID 59637495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).