[(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-hydroxyphosphoryl]oxy-3-methoxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-4-methoxyoxolan-3-yl] hydrogen phosphate

C32H41N15O16P2 — CID 50899090

About [(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-hydroxyphosphoryl]oxy-3-methoxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-4-methoxyoxolan-3-yl] hydrogen phosphate

[(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-hydroxyphosphoryl]oxy-3-methoxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-4-methoxyoxolan-3-yl] hydrogen phosphate (PubChem CID 50899090) has the molecular formula C32H41N15O16P2 and a molecular weight of 953.72 g/mol. Its IUPAC name is [(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-hydroxyphosphoryl]oxy-3-methoxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-4-methoxyoxolan-3-yl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(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-hydroxyphosphoryl]oxy-3-methoxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-4-methoxyoxolan-3-yl] hydrogen phosphate
• PubChem CID: 50899090
• Molecular Formula: C32H41N15O16P2
• Molecular Weight: 953.72 g/mol
• Exact Mass: 953.23
• IUPAC Name: [(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-hydroxyphosphoryl]oxy-3-methoxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-4-methoxyoxolan-3-yl] hydrogen phosphate
• SMILES: CO[C@H]1[C@@H](OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H]2OC)[C@H](n2cnc3c(N)ncnc32)O[C@@H]1CO
• InChI: InChI=1S/C32H41N15O16P2/c1-55-20-12(3-48)59-31(46-10-43-16-25(34)37-7-40-28(16)46)22(20)62-65(53,54)58-5-14-21(56-2)23(32(61-14)47-11-44-17-26(35)38-8-41-29(17)47)63-64(51,52)57-4-13-18(49)19(50)30(60-13)45-9-42-15-24(33)36-6-39-27(15)45/h6-14,18-23,30-32,48-50H,3-5H2,1-2H3,(H,51,52)(H,53,54)(H2,33,36,39)(H2,34,37,40)(H2,35,38,41)/t12-,13-,14-,18-,19-,20-,21-,22-,23-,30-,31-,32-/m1/s1
• InChIKey: YFYQHSPVHTVDHL-MCZSIGBHSA-N
• XLogP: -2.31
• TPSA: 427.22 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 29
• Rotatable Bonds: 16
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	953.72
LogP ≤ 5	-2.31
H-Bond Donors ≤ 5	8
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 [(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-hydroxyphosphoryl]oxy-3-methoxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-4-methoxyoxolan-3-yl] hydrogen phosphate?

The IUPAC name of [(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-hydroxyphosphoryl]oxy-3-methoxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-4-methoxyoxolan-3-yl] hydrogen phosphate (CID 50899090) is [(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-hydroxyphosphoryl]oxy-3-methoxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-4-methoxyoxolan-3-yl] hydrogen phosphate.

What is the SMILES notation for [(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-hydroxyphosphoryl]oxy-3-methoxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-4-methoxyoxolan-3-yl] hydrogen phosphate?

The canonical SMILES for [(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-hydroxyphosphoryl]oxy-3-methoxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-4-methoxyoxolan-3-yl] hydrogen phosphate is CO[C@H]1[C@@H](OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H]2OC)[C@H](n2cnc3c(N)ncnc32)O[C@@H]1CO.

What is the InChIKey of [(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-hydroxyphosphoryl]oxy-3-methoxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-4-methoxyoxolan-3-yl] hydrogen phosphate?

The InChIKey is YFYQHSPVHTVDHL-MCZSIGBHSA-N. The full InChI is InChI=1S/C32H41N15O16P2/c1-55-20-12(3-48)59-31(46-10-43-16-25(34)37-7-40-28(16)46)22(20)62-65(53,54)58-5-14-21(56-2)23(32(61-14)47-11-44-17-26(35)38-8-41-29(17)47)63-64(51,52)57-4-13-18(49)19(50)30(60-13)45-9-42-15-24(33)36-6-39-27(15)45/h6-14,18-23,30-32,48-50H,3-5H2,1-2H3,(H,51,52)(H,53,54)(H2,33,36,39)(H2,34,37,40)(H2,35,38,41)/t12-,13-,14-,18-,19-,20-,21-,22-,23-,30-,31-,32-/m1/s1.

What are the key properties of [(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-hydroxyphosphoryl]oxy-3-methoxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-4-methoxyoxolan-3-yl] hydrogen phosphate?

[(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-hydroxyphosphoryl]oxy-3-methoxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-4-methoxyoxolan-3-yl] hydrogen phosphate has a molecular weight of 953.72 g/mol, XLogP of -2.31, 16 rotatable bonds, 8 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for [(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-hydroxyphosphoryl]oxy-3-methoxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-4-methoxyoxolan-3-yl] hydrogen phosphate is sourced from PubChem (CID 50899090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).