[5-(6-aminopurin-9-yl)-4-[[5-(6-aminopurin-9-yl)-4-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-methoxyoxolan-2-yl]methoxy-methylphosphinic acid

C33H44N15O16P3S2 — CID 89001963

About [5-(6-aminopurin-9-yl)-4-[[5-(6-aminopurin-9-yl)-4-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-methoxyoxolan-2-yl]methoxy-methylphosphinic acid

[5-(6-aminopurin-9-yl)-4-[[5-(6-aminopurin-9-yl)-4-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-methoxyoxolan-2-yl]methoxy-methylphosphinic acid (PubChem CID 89001963) has the molecular formula C33H44N15O16P3S2 and a molecular weight of 1063.86 g/mol. Its IUPAC name is [5-(6-aminopurin-9-yl)-4-[[5-(6-aminopurin-9-yl)-4-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-methoxyoxolan-2-yl]methoxy-methylphosphinic acid.

Molecular Properties

• Compound Name: [5-(6-aminopurin-9-yl)-4-[[5-(6-aminopurin-9-yl)-4-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-methoxyoxolan-2-yl]methoxy-methylphosphinic acid
• PubChem CID: 89001963
• Molecular Formula: C33H44N15O16P3S2
• Molecular Weight: 1063.86 g/mol
• Exact Mass: 1063.17
• IUPAC Name: [5-(6-aminopurin-9-yl)-4-[[5-(6-aminopurin-9-yl)-4-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-methoxyoxolan-2-yl]methoxy-methylphosphinic acid
• SMILES: COC1C(COP(O)(=S)OC2C(OC)C(COP(C)(=O)O)OC2n2cnc3c(N)ncnc32)OC(n2cnc3c(N)ncnc32)C1OP(=O)(S)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O
• InChI: InChI=1S/C33H44N15O16P3S2/c1-55-21-14(5-57-65(3,51)52)61-32(47-11-44-17-26(35)38-8-41-29(17)47)23(21)64-67(54,69)59-6-15-22(56-2)24(33(62-15)48-12-45-18-27(36)39-9-42-30(18)48)63-66(53,68)58-4-13-19(49)20(50)31(60-13)46-10-43-16-25(34)37-7-40-28(16)46/h7-15,19-24,31-33,49-50H,4-6H2,1-3H3,(H,51,52)(H,53,68)(H,54,69)(H2,34,37,40)(H2,35,38,41)(H2,36,39,42)
• InChIKey: NBIBCHCCMZVAOW-UHFFFAOYSA-N
• XLogP: -0.41
• TPSA: 416.22 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 30
• Rotatable Bonds: 18
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1063.86
LogP ≤ 5	-0.41
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [5-(6-aminopurin-9-yl)-4-[[5-(6-aminopurin-9-yl)-4-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-methoxyoxolan-2-yl]methoxy-methylphosphinic acid (CID 89001963) is [5-(6-aminopurin-9-yl)-4-[[5-(6-aminopurin-9-yl)-4-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-methoxyoxolan-2-yl]methoxy-methylphosphinic acid.

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

The canonical SMILES for [5-(6-aminopurin-9-yl)-4-[[5-(6-aminopurin-9-yl)-4-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-methoxyoxolan-2-yl]methoxy-methylphosphinic acid is COC1C(COP(O)(=S)OC2C(OC)C(COP(C)(=O)O)OC2n2cnc3c(N)ncnc32)OC(n2cnc3c(N)ncnc32)C1OP(=O)(S)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O.

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

The InChIKey is NBIBCHCCMZVAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N15O16P3S2/c1-55-21-14(5-57-65(3,51)52)61-32(47-11-44-17-26(35)38-8-41-29(17)47)23(21)64-67(54,69)59-6-15-22(56-2)24(33(62-15)48-12-45-18-27(36)39-9-42-30(18)48)63-66(53,68)58-4-13-19(49)20(50)31(60-13)46-10-43-16-25(34)37-7-40-28(16)46/h7-15,19-24,31-33,49-50H,4-6H2,1-3H3,(H,51,52)(H,53,68)(H,54,69)(H2,34,37,40)(H2,35,38,41)(H2,36,39,42).

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

[5-(6-aminopurin-9-yl)-4-[[5-(6-aminopurin-9-yl)-4-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-methoxyoxolan-2-yl]methoxy-methylphosphinic acid has a molecular weight of 1063.86 g/mol, XLogP of -0.41, 18 rotatable bonds, 8 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(6-aminopurin-9-yl)-4-[[5-(6-aminopurin-9-yl)-4-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-methoxyoxolan-2-yl]methoxy-methylphosphinic acid is sourced from PubChem (CID 89001963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).