[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate

C30H36FN15O14P2 — CID 10373559

About [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate

[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate (PubChem CID 10373559) has the molecular formula C30H36FN15O14P2 and a molecular weight of 911.65 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
• PubChem CID: 10373559
• Molecular Formula: C30H36FN15O14P2
• Molecular Weight: 911.65 g/mol
• Exact Mass: 911.20
• IUPAC Name: [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
• SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C[C@@H]2F)[C@@H]1O
• InChI: InChI=1S/C30H36FN15O14P2/c31-11-1-15(44-8-41-16-23(32)35-5-38-26(16)44)56-13(11)3-54-61(50,51)60-22-20(49)14(58-30(22)46-10-43-18-25(34)37-7-40-28(18)46)4-55-62(52,53)59-21-19(48)12(2-47)57-29(21)45-9-42-17-24(33)36-6-39-27(17)45/h5-15,19-22,29-30,47-49H,1-4H2,(H,50,51)(H,52,53)(H2,32,35,38)(H2,33,36,39)(H2,34,37,40)/t11-,12+,13+,14+,15+,19+,20+,21+,22+,29+,30+/m0/s1
• InChIKey: HJEASAUPJKXSLU-YPJYNMBUSA-N
• XLogP: -1.61
• TPSA: 408.76 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 27
• Rotatable Bonds: 14
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	911.65
LogP ≤ 5	-1.61
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	27

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,5R)-5-(6-aminopurin-9-yl)-3-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate?

The IUPAC name of [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate (CID 10373559) is [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate.

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

The canonical SMILES for [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate is Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C[C@@H]2F)[C@@H]1O.

What is the InChIKey of [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate?

The InChIKey is HJEASAUPJKXSLU-YPJYNMBUSA-N. The full InChI is InChI=1S/C30H36FN15O14P2/c31-11-1-15(44-8-41-16-23(32)35-5-38-26(16)44)56-13(11)3-54-61(50,51)60-22-20(49)14(58-30(22)46-10-43-18-25(34)37-7-40-28(18)46)4-55-62(52,53)59-21-19(48)12(2-47)57-29(21)45-9-42-17-24(33)36-6-39-27(17)45/h5-15,19-22,29-30,47-49H,1-4H2,(H,50,51)(H,52,53)(H2,32,35,38)(H2,33,36,39)(H2,34,37,40)/t11-,12+,13+,14+,15+,19+,20+,21+,22+,29+,30+/m0/s1.

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

[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate has a molecular weight of 911.65 g/mol, XLogP of -1.61, 14 rotatable bonds, 8 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate is sourced from PubChem (CID 10373559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).