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] (2S)-pyrrolidine-2-carbothioate

C26H43N8O17P3S — CID 155489252

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] (2S)-pyrrolidine-2-carbothioate

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] (2S)-pyrrolidine-2-carbothioate (PubChem CID 155489252) has the molecular formula C26H43N8O17P3S and a molecular weight of 864.66 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] (2S)-pyrrolidine-2-carbothioate.

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] (2S)-pyrrolidine-2-carbothioate
• PubChem CID: 155489252
• Molecular Formula: C26H43N8O17P3S
• Molecular Weight: 864.66 g/mol
• Exact Mass: 864.17
• 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] (2S)-pyrrolidine-2-carbothioate
• SMILES: CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O)C(O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]1CCCN1
• InChI: InChI=1S/C26H43N8O17P3S/c1-26(2,20(37)23(38)30-7-5-16(35)29-8-9-55-25(39)14-4-3-6-28-14)11-48-54(45,46)51-53(43,44)47-10-15-19(50-52(40,41)42)18(36)24(49-15)34-13-33-17-21(27)31-12-32-22(17)34/h12-15,18-20,24,28,36-37H,3-11H2,1-2H3,(H,29,35)(H,30,38)(H,43,44)(H,45,46)(H2,27,31,32)(H2,40,41,42)/t14-,15?,18?,19?,20?,24?/m0/s1
• InChIKey: MVOUIBAYCVHLRW-UQXZTDHNSA-N
• XLogP: -1.58
• TPSA: 375.66 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 20
• Rotatable Bonds: 20
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	864.66
LogP ≤ 5	-1.58
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': '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] (2S)-pyrrolidine-2-carbothioate?

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] (2S)-pyrrolidine-2-carbothioate (CID 155489252) 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] (2S)-pyrrolidine-2-carbothioate.

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] (2S)-pyrrolidine-2-carbothioate?

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] (2S)-pyrrolidine-2-carbothioate is CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O)C(O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]1CCCN1.

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] (2S)-pyrrolidine-2-carbothioate?

The InChIKey is MVOUIBAYCVHLRW-UQXZTDHNSA-N. The full InChI is InChI=1S/C26H43N8O17P3S/c1-26(2,20(37)23(38)30-7-5-16(35)29-8-9-55-25(39)14-4-3-6-28-14)11-48-54(45,46)51-53(43,44)47-10-15-19(50-52(40,41)42)18(36)24(49-15)34-13-33-17-21(27)31-12-32-22(17)34/h12-15,18-20,24,28,36-37H,3-11H2,1-2H3,(H,29,35)(H,30,38)(H,43,44)(H,45,46)(H2,27,31,32)(H2,40,41,42)/t14-,15?,18?,19?,20?,24?/m0/s1.

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] (2S)-pyrrolidine-2-carbothioate?

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] (2S)-pyrrolidine-2-carbothioate has a molecular weight of 864.66 g/mol, XLogP of -1.58, 20 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] (2S)-pyrrolidine-2-carbothioate is sourced from PubChem (CID 155489252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).