[[(2R,3R,4S)-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-(2-oxoundecylsulfanyl)ethylamino]propyl]amino]butyl] hydrogen phosphate

C32H56N7O17P3S — CID 138753361

About [[(2R,3R,4S)-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-(2-oxoundecylsulfanyl)ethylamino]propyl]amino]butyl] hydrogen phosphate

[[(2R,3R,4S)-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-(2-oxoundecylsulfanyl)ethylamino]propyl]amino]butyl] hydrogen phosphate (PubChem CID 138753361) has the molecular formula C32H56N7O17P3S and a molecular weight of 935.82 g/mol. Its IUPAC name is [[(2R,3R,4S)-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-(2-oxoundecylsulfanyl)ethylamino]propyl]amino]butyl] hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3R,4S)-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-(2-oxoundecylsulfanyl)ethylamino]propyl]amino]butyl] hydrogen phosphate
• PubChem CID: 138753361
• Molecular Formula: C32H56N7O17P3S
• Molecular Weight: 935.82 g/mol
• Exact Mass: 935.27
• IUPAC Name: [[(2R,3R,4S)-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-(2-oxoundecylsulfanyl)ethylamino]propyl]amino]butyl] hydrogen phosphate
• SMILES: CCCCCCCCCC(=O)CSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1OC(n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1OP(=O)(O)O
• InChI: InChI=1S/C32H56N7O17P3S/c1-4-5-6-7-8-9-10-11-21(40)17-60-15-14-34-23(41)12-13-35-30(44)27(43)32(2,3)18-53-59(50,51)56-58(48,49)52-16-22-26(55-57(45,46)47)25(42)31(54-22)39-20-38-24-28(33)36-19-37-29(24)39/h19-20,22,25-27,31,42-43H,4-18H2,1-3H3,(H,34,41)(H,35,44)(H,48,49)(H,50,51)(H2,33,36,37)(H2,45,46,47)/t22-,25+,26+,27+,31?/m1/s1
• InChIKey: JYQFMIDTWJSOBJ-QCBQVVBQSA-N
• XLogP: 1.85
• TPSA: 363.63 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 29
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	935.82
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(2R,3R,4S)-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-(2-oxoundecylsulfanyl)ethylamino]propyl]amino]butyl] hydrogen phosphate?

The IUPAC name of [[(2R,3R,4S)-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-(2-oxoundecylsulfanyl)ethylamino]propyl]amino]butyl] hydrogen phosphate (CID 138753361) is [[(2R,3R,4S)-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-(2-oxoundecylsulfanyl)ethylamino]propyl]amino]butyl] hydrogen phosphate.

What is the SMILES notation for [[(2R,3R,4S)-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-(2-oxoundecylsulfanyl)ethylamino]propyl]amino]butyl] hydrogen phosphate?

The canonical SMILES for [[(2R,3R,4S)-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-(2-oxoundecylsulfanyl)ethylamino]propyl]amino]butyl] hydrogen phosphate is CCCCCCCCCC(=O)CSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1OC(n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1OP(=O)(O)O.

What is the InChIKey of [[(2R,3R,4S)-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-(2-oxoundecylsulfanyl)ethylamino]propyl]amino]butyl] hydrogen phosphate?

The InChIKey is JYQFMIDTWJSOBJ-QCBQVVBQSA-N. The full InChI is InChI=1S/C32H56N7O17P3S/c1-4-5-6-7-8-9-10-11-21(40)17-60-15-14-34-23(41)12-13-35-30(44)27(43)32(2,3)18-53-59(50,51)56-58(48,49)52-16-22-26(55-57(45,46)47)25(42)31(54-22)39-20-38-24-28(33)36-19-37-29(24)39/h19-20,22,25-27,31,42-43H,4-18H2,1-3H3,(H,34,41)(H,35,44)(H,48,49)(H,50,51)(H2,33,36,37)(H2,45,46,47)/t22-,25+,26+,27+,31?/m1/s1.

What are the key properties of [[(2R,3R,4S)-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-(2-oxoundecylsulfanyl)ethylamino]propyl]amino]butyl] hydrogen phosphate?

[[(2R,3R,4S)-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-(2-oxoundecylsulfanyl)ethylamino]propyl]amino]butyl] hydrogen phosphate has a molecular weight of 935.82 g/mol, XLogP of 1.85, 29 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3R,4S)-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-(2-oxoundecylsulfanyl)ethylamino]propyl]amino]butyl] hydrogen phosphate is sourced from PubChem (CID 138753361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).