S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (7E,10E)-4-hydroxytrideca-7,10-dienethioate

C34H56N7O18P3S — CID 157009212

About S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (7E,10E)-4-hydroxytrideca-7,10-dienethioate

S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (7E,10E)-4-hydroxytrideca-7,10-dienethioate (PubChem CID 157009212) has the molecular formula C34H56N7O18P3S and a molecular weight of 975.84 g/mol. Its IUPAC name is S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (7E,10E)-4-hydroxytrideca-7,10-dienethioate.

Molecular Properties

• Compound Name: S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (7E,10E)-4-hydroxytrideca-7,10-dienethioate
• PubChem CID: 157009212
• Molecular Formula: C34H56N7O18P3S
• Molecular Weight: 975.84 g/mol
• Exact Mass: 975.26
• IUPAC Name: S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (7E,10E)-4-hydroxytrideca-7,10-dienethioate
• SMILES: CC/C=C/C/C=C/CCC(O)CCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O
• InChI: InChI=1S/C34H56N7O18P3S/c1-4-5-6-7-8-9-10-11-22(42)12-13-25(44)63-17-16-36-24(43)14-15-37-32(47)29(46)34(2,3)19-56-62(53,54)59-61(51,52)55-18-23-28(58-60(48,49)50)27(45)33(57-23)41-21-40-26-30(35)38-20-39-31(26)41/h5-6,8-9,20-23,27-29,33,42,45-46H,4,7,10-19H2,1-3H3,(H,36,43)(H,37,47)(H,51,52)(H,53,54)(H2,35,38,39)(H2,48,49,50)/b6-5+,9-8+
• InChIKey: PYCJXRTYDNSXSR-HHWLVVFRSA-N
• XLogP: 1.50
• TPSA: 383.86 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 20
• Rotatable Bonds: 28
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	975.84
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (7E,10E)-4-hydroxytrideca-7,10-dienethioate?

The IUPAC name of S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (7E,10E)-4-hydroxytrideca-7,10-dienethioate (CID 157009212) is S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (7E,10E)-4-hydroxytrideca-7,10-dienethioate.

What is the SMILES notation for S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (7E,10E)-4-hydroxytrideca-7,10-dienethioate?

The canonical SMILES for S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (7E,10E)-4-hydroxytrideca-7,10-dienethioate is CC/C=C/C/C=C/CCC(O)CCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O.

What is the InChIKey of S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (7E,10E)-4-hydroxytrideca-7,10-dienethioate?

The InChIKey is PYCJXRTYDNSXSR-HHWLVVFRSA-N. The full InChI is InChI=1S/C34H56N7O18P3S/c1-4-5-6-7-8-9-10-11-22(42)12-13-25(44)63-17-16-36-24(43)14-15-37-32(47)29(46)34(2,3)19-56-62(53,54)59-61(51,52)55-18-23-28(58-60(48,49)50)27(45)33(57-23)41-21-40-26-30(35)38-20-39-31(26)41/h5-6,8-9,20-23,27-29,33,42,45-46H,4,7,10-19H2,1-3H3,(H,36,43)(H,37,47)(H,51,52)(H,53,54)(H2,35,38,39)(H2,48,49,50)/b6-5+,9-8+.

What are the key properties of S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (7E,10E)-4-hydroxytrideca-7,10-dienethioate?

S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (7E,10E)-4-hydroxytrideca-7,10-dienethioate has a molecular weight of 975.84 g/mol, XLogP of 1.50, 28 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (7E,10E)-4-hydroxytrideca-7,10-dienethioate is sourced from PubChem (CID 157009212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).