[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-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 50899091

About [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-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

[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-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 50899091) has the molecular formula C33H44N15O16P3S2 and a molecular weight of 1063.86 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-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: [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-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: 50899091
• Molecular Formula: C33H44N15O16P3S2
• Molecular Weight: 1063.86 g/mol
• Exact Mass: 1063.17
• IUPAC Name: [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-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: CO[C@H]1[C@@H](OP(=O)(S)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@H](n2cnc3c(N)ncnc32)O[C@@H]1COP(O)(=S)O[C@@H]1[C@H](OC)[C@@H](COP(C)(=O)O)O[C@H]1n1cnc2c(N)ncnc21
• 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)/t13-,14-,15-,19-,20-,21-,22-,23-,24-,31-,32-,33-,66?,67?/m1/s1
• InChIKey: NBIBCHCCMZVAOW-YZBIGALXSA-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 [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-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 [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-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 50899091) is [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-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 [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-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 [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-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 CO[C@H]1[C@@H](OP(=O)(S)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@H](n2cnc3c(N)ncnc32)O[C@@H]1COP(O)(=S)O[C@@H]1[C@H](OC)[C@@H](COP(C)(=O)O)O[C@H]1n1cnc2c(N)ncnc21.

What is the InChIKey of [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-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-YZBIGALXSA-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)/t13-,14-,15-,19-,20-,21-,22-,23-,24-,31-,32-,33-,66?,67?/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-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?

[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-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 [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-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 50899091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).