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

C27H44N7O18P3S — CID 90933487

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

S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-5-methyl-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (2S)-2-methyl-3-oxobutanethioate (PubChem CID 90933487) has the molecular formula C27H44N7O18P3S and a molecular weight of 879.67 g/mol. Its IUPAC name is S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-5-methyl-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (2S)-2-methyl-3-oxobutanethioate.

Molecular Properties

• Compound Name: S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-5-methyl-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (2S)-2-methyl-3-oxobutanethioate
• PubChem CID: 90933487
• Molecular Formula: C27H44N7O18P3S
• Molecular Weight: 879.67 g/mol
• Exact Mass: 879.17
• IUPAC Name: S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-5-methyl-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (2S)-2-methyl-3-oxobutanethioate
• SMILES: CC(=O)[C@H](C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(C)(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O
• InChI: InChI=1S/C27H44N7O18P3S/c1-14(15(2)35)25(40)56-9-8-29-17(36)6-7-30-24(39)21(38)26(3,4)11-49-55(46,47)52-54(44,45)48-10-16-19(51-53(41,42)43)20(37)27(5,50-16)34-13-33-18-22(28)31-12-32-23(18)34/h12-14,16,19-21,37-38H,6-11H2,1-5H3,(H,29,36)(H,30,39)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/t14-,16?,19?,20?,21?,27?/m0/s1
• InChIKey: ULZZQMLUXACRDN-ZBDXXCHLSA-N
• XLogP: -0.94
• TPSA: 380.70 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 20
• Rotatable Bonds: 21
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	879.67
LogP ≤ 5	-0.94
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-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-5-methyl-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (2S)-2-methyl-3-oxobutanethioate?

The IUPAC name of S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-5-methyl-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (2S)-2-methyl-3-oxobutanethioate (CID 90933487) is S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-5-methyl-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (2S)-2-methyl-3-oxobutanethioate.

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

The canonical SMILES for S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-5-methyl-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (2S)-2-methyl-3-oxobutanethioate is CC(=O)[C@H](C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(C)(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-5-methyl-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (2S)-2-methyl-3-oxobutanethioate?

The InChIKey is ULZZQMLUXACRDN-ZBDXXCHLSA-N. The full InChI is InChI=1S/C27H44N7O18P3S/c1-14(15(2)35)25(40)56-9-8-29-17(36)6-7-30-24(39)21(38)26(3,4)11-49-55(46,47)52-54(44,45)48-10-16-19(51-53(41,42)43)20(37)27(5,50-16)34-13-33-18-22(28)31-12-32-23(18)34/h12-14,16,19-21,37-38H,6-11H2,1-5H3,(H,29,36)(H,30,39)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/t14-,16?,19?,20?,21?,27?/m0/s1.

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

S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-5-methyl-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (2S)-2-methyl-3-oxobutanethioate has a molecular weight of 879.67 g/mol, XLogP of -0.94, 21 rotatable bonds, 9 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-5-methyl-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (2S)-2-methyl-3-oxobutanethioate is sourced from PubChem (CID 90933487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).