S-[2-[3-[[(2S)-4-[[[(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 23-methyl-3-oxotetracosanethioate

C46H82N7O18P3S — CID 162393703

About S-[2-[3-[[(2S)-4-[[[(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 23-methyl-3-oxotetracosanethioate

S-[2-[3-[[(2S)-4-[[[(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 23-methyl-3-oxotetracosanethioate (PubChem CID 162393703) has the molecular formula C46H82N7O18P3S and a molecular weight of 1146.18 g/mol. Its IUPAC name is S-[2-[3-[[(2S)-4-[[[(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 23-methyl-3-oxotetracosanethioate.

Molecular Properties

• Compound Name: S-[2-[3-[[(2S)-4-[[[(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 23-methyl-3-oxotetracosanethioate
• PubChem CID: 162393703
• Molecular Formula: C46H82N7O18P3S
• Molecular Weight: 1146.18 g/mol
• Exact Mass: 1145.46
• IUPAC Name: S-[2-[3-[[(2S)-4-[[[(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 23-methyl-3-oxotetracosanethioate
• SMILES: CC(C)CCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=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/C46H82N7O18P3S/c1-33(2)22-20-18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-21-23-34(54)28-37(56)75-27-26-48-36(55)24-25-49-44(59)41(58)46(3,4)30-68-74(65,66)71-73(63,64)67-29-35-40(70-72(60,61)62)39(57)45(69-35)53-32-52-38-42(47)50-31-51-43(38)53/h31-33,35,39-41,45,57-58H,5-30H2,1-4H3,(H,48,55)(H,49,59)(H,63,64)(H,65,66)(H2,47,50,51)(H2,60,61,62)/t35-,39-,40-,41+,45-/m0/s1
• InChIKey: XDIQWMWAEFSRMT-KAMODKEKSA-N
• XLogP: 6.69
• TPSA: 380.70 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 20
• Rotatable Bonds: 41
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1146.18
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	20

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'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of S-[2-[3-[[(2S)-4-[[[(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 23-methyl-3-oxotetracosanethioate?

The IUPAC name of S-[2-[3-[[(2S)-4-[[[(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 23-methyl-3-oxotetracosanethioate (CID 162393703) is S-[2-[3-[[(2S)-4-[[[(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 23-methyl-3-oxotetracosanethioate.

What is the SMILES notation for S-[2-[3-[[(2S)-4-[[[(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 23-methyl-3-oxotetracosanethioate?

The canonical SMILES for S-[2-[3-[[(2S)-4-[[[(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 23-methyl-3-oxotetracosanethioate is CC(C)CCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=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 S-[2-[3-[[(2S)-4-[[[(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 23-methyl-3-oxotetracosanethioate?

The InChIKey is XDIQWMWAEFSRMT-KAMODKEKSA-N. The full InChI is InChI=1S/C46H82N7O18P3S/c1-33(2)22-20-18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-21-23-34(54)28-37(56)75-27-26-48-36(55)24-25-49-44(59)41(58)46(3,4)30-68-74(65,66)71-73(63,64)67-29-35-40(70-72(60,61)62)39(57)45(69-35)53-32-52-38-42(47)50-31-51-43(38)53/h31-33,35,39-41,45,57-58H,5-30H2,1-4H3,(H,48,55)(H,49,59)(H,63,64)(H,65,66)(H2,47,50,51)(H2,60,61,62)/t35-,39-,40-,41+,45-/m0/s1.

What are the key properties of S-[2-[3-[[(2S)-4-[[[(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 23-methyl-3-oxotetracosanethioate?

S-[2-[3-[[(2S)-4-[[[(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 23-methyl-3-oxotetracosanethioate has a molecular weight of 1146.18 g/mol, XLogP of 6.69, 41 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for S-[2-[3-[[(2S)-4-[[[(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 23-methyl-3-oxotetracosanethioate is sourced from PubChem (CID 162393703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).