[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(3,5,7-trioxododecylsulfanyl)ethylamino]propyl]amino]butyl] hydrogen phosphate

C33H54N7O19P3S — CID 172767427

About [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(3,5,7-trioxododecylsulfanyl)ethylamino]propyl]amino]butyl] hydrogen phosphate

[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(3,5,7-trioxododecylsulfanyl)ethylamino]propyl]amino]butyl] hydrogen phosphate (PubChem CID 172767427) has the molecular formula C33H54N7O19P3S and a molecular weight of 977.81 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(3,5,7-trioxododecylsulfanyl)ethylamino]propyl]amino]butyl] hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(3,5,7-trioxododecylsulfanyl)ethylamino]propyl]amino]butyl] hydrogen phosphate
• PubChem CID: 172767427
• Molecular Formula: C33H54N7O19P3S
• Molecular Weight: 977.81 g/mol
• Exact Mass: 977.24
• IUPAC Name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(3,5,7-trioxododecylsulfanyl)ethylamino]propyl]amino]butyl] hydrogen phosphate
• SMILES: CCCCCC(=O)CC(=O)CC(=O)CCSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O
• InChI: InChI=1S/C33H54N7O19P3S/c1-4-5-6-7-20(41)14-22(43)15-21(42)9-12-63-13-11-35-24(44)8-10-36-31(47)28(46)33(2,3)17-56-62(53,54)59-61(51,52)55-16-23-27(58-60(48,49)50)26(45)32(57-23)40-19-39-25-29(34)37-18-38-30(25)40/h18-19,23,26-28,32,45-46H,4-17H2,1-3H3,(H,35,44)(H,36,47)(H,51,52)(H,53,54)(H2,34,37,38)(H2,48,49,50)/t23-,26-,27-,28+,32-/m1/s1
• InChIKey: MMRUNRBXUCSSLX-XWBFYVKYSA-N
• XLogP: 0.60
• TPSA: 397.77 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 21
• Rotatable Bonds: 30
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	977.81
LogP ≤ 5	0.60
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(3,5,7-trioxododecylsulfanyl)ethylamino]propyl]amino]butyl] hydrogen phosphate?

The IUPAC name of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(3,5,7-trioxododecylsulfanyl)ethylamino]propyl]amino]butyl] hydrogen phosphate (CID 172767427) is [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(3,5,7-trioxododecylsulfanyl)ethylamino]propyl]amino]butyl] hydrogen phosphate.

What is the SMILES notation for [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(3,5,7-trioxododecylsulfanyl)ethylamino]propyl]amino]butyl] hydrogen phosphate?

The canonical SMILES for [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(3,5,7-trioxododecylsulfanyl)ethylamino]propyl]amino]butyl] hydrogen phosphate is CCCCCC(=O)CC(=O)CC(=O)CCSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O.

What is the InChIKey of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(3,5,7-trioxododecylsulfanyl)ethylamino]propyl]amino]butyl] hydrogen phosphate?

The InChIKey is MMRUNRBXUCSSLX-XWBFYVKYSA-N. The full InChI is InChI=1S/C33H54N7O19P3S/c1-4-5-6-7-20(41)14-22(43)15-21(42)9-12-63-13-11-35-24(44)8-10-36-31(47)28(46)33(2,3)17-56-62(53,54)59-61(51,52)55-16-23-27(58-60(48,49)50)26(45)32(57-23)40-19-39-25-29(34)37-18-38-30(25)40/h18-19,23,26-28,32,45-46H,4-17H2,1-3H3,(H,35,44)(H,36,47)(H,51,52)(H,53,54)(H2,34,37,38)(H2,48,49,50)/t23-,26-,27-,28+,32-/m1/s1.

What are the key properties of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(3,5,7-trioxododecylsulfanyl)ethylamino]propyl]amino]butyl] hydrogen phosphate?

[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(3,5,7-trioxododecylsulfanyl)ethylamino]propyl]amino]butyl] hydrogen phosphate has a molecular weight of 977.81 g/mol, XLogP of 0.60, 30 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(3,5,7-trioxododecylsulfanyl)ethylamino]propyl]amino]butyl] hydrogen phosphate is sourced from PubChem (CID 172767427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).