[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] hydrogen phosphate

C15H24N5O17P3 — CID 11988268

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

[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] hydrogen phosphate (PubChem CID 11988268) has the molecular formula C15H24N5O17P3 and a molecular weight of 639.30 g/mol. Its IUPAC name is [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] hydrogen phosphate
• PubChem CID: 11988268
• Molecular Formula: C15H24N5O17P3
• Molecular Weight: 639.30 g/mol
• Exact Mass: 639.04
• IUPAC Name: [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] hydrogen phosphate
• SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC2O[C@H](CO)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1OP(=O)(O)O
• InChI: InChI=1S/C15H24N5O17P3/c16-12-7-13(18-3-17-12)20(4-19-7)14-11(35-38(25,26)27)9(23)6(33-14)2-32-39(28,29)37-40(30,31)36-15-10(24)8(22)5(1-21)34-15/h3-6,8-11,14-15,21-24H,1-2H2,(H,28,29)(H,30,31)(H2,16,17,18)(H2,25,26,27)/t5-,6-,8-,9-,10-,11-,14-,15?/m1/s1
• InChIKey: OCOLIMYIUOUURJ-TYASJMOZSA-N
• XLogP: -3.17
• TPSA: 338.05 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	639.30
LogP ≤ 5	-3.17
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

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)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] hydrogen phosphate?

The IUPAC name of [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] hydrogen phosphate (CID 11988268) is [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] hydrogen phosphate.

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

The canonical SMILES for [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] hydrogen phosphate is Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC2O[C@H](CO)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1OP(=O)(O)O.

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

The InChIKey is OCOLIMYIUOUURJ-TYASJMOZSA-N. The full InChI is InChI=1S/C15H24N5O17P3/c16-12-7-13(18-3-17-12)20(4-19-7)14-11(35-38(25,26)27)9(23)6(33-14)2-32-39(28,29)37-40(30,31)36-15-10(24)8(22)5(1-21)34-15/h3-6,8-11,14-15,21-24H,1-2H2,(H,28,29)(H,30,31)(H2,16,17,18)(H2,25,26,27)/t5-,6-,8-,9-,10-,11-,14-,15?/m1/s1.

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

[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] hydrogen phosphate has a molecular weight of 639.30 g/mol, XLogP of -3.17, 11 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] hydrogen phosphate is sourced from PubChem (CID 11988268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).