14-[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]ethylsulfanyl]-10-hydroxy-14-oxotetradecanoic acid

C35H60N7O20P3S — CID 157009305

About 14-[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]ethylsulfanyl]-10-hydroxy-14-oxotetradecanoic acid

14-[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]ethylsulfanyl]-10-hydroxy-14-oxotetradecanoic acid (PubChem CID 157009305) has the molecular formula C35H60N7O20P3S and a molecular weight of 1023.88 g/mol. Its IUPAC name is 14-[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]ethylsulfanyl]-10-hydroxy-14-oxotetradecanoic acid.

Molecular Properties

• Compound Name: 14-[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]ethylsulfanyl]-10-hydroxy-14-oxotetradecanoic acid
• PubChem CID: 157009305
• Molecular Formula: C35H60N7O20P3S
• Molecular Weight: 1023.88 g/mol
• Exact Mass: 1023.28
• IUPAC Name: 14-[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]ethylsulfanyl]-10-hydroxy-14-oxotetradecanoic acid
• 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)CCCC(O)CCCCCCCCC(=O)O
• InChI: InChI=1S/C35H60N7O20P3S/c1-35(2,30(49)33(50)38-15-14-24(44)37-16-17-66-26(47)13-9-11-22(43)10-7-5-3-4-6-8-12-25(45)46)19-59-65(56,57)62-64(54,55)58-18-23-29(61-63(51,52)53)28(48)34(60-23)42-21-41-27-31(36)39-20-40-32(27)42/h20-23,28-30,34,43,48-49H,3-19H2,1-2H3,(H,37,44)(H,38,50)(H,45,46)(H,54,55)(H,56,57)(H2,36,39,40)(H2,51,52,53)
• InChIKey: GKHABGNKKXPOKO-UHFFFAOYSA-N
• XLogP: 1.40
• TPSA: 421.16 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 21
• Rotatable Bonds: 32
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1023.88
LogP ≤ 5	1.40
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	21

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 14-[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]ethylsulfanyl]-10-hydroxy-14-oxotetradecanoic acid?

The IUPAC name of 14-[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]ethylsulfanyl]-10-hydroxy-14-oxotetradecanoic acid (CID 157009305) is 14-[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]ethylsulfanyl]-10-hydroxy-14-oxotetradecanoic acid.

What is the SMILES notation for 14-[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]ethylsulfanyl]-10-hydroxy-14-oxotetradecanoic acid?

The canonical SMILES for 14-[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]ethylsulfanyl]-10-hydroxy-14-oxotetradecanoic acid 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)CCCC(O)CCCCCCCCC(=O)O.

What is the InChIKey of 14-[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]ethylsulfanyl]-10-hydroxy-14-oxotetradecanoic acid?

The InChIKey is GKHABGNKKXPOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H60N7O20P3S/c1-35(2,30(49)33(50)38-15-14-24(44)37-16-17-66-26(47)13-9-11-22(43)10-7-5-3-4-6-8-12-25(45)46)19-59-65(56,57)62-64(54,55)58-18-23-29(61-63(51,52)53)28(48)34(60-23)42-21-41-27-31(36)39-20-40-32(27)42/h20-23,28-30,34,43,48-49H,3-19H2,1-2H3,(H,37,44)(H,38,50)(H,45,46)(H,54,55)(H,56,57)(H2,36,39,40)(H2,51,52,53).

What are the key properties of 14-[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]ethylsulfanyl]-10-hydroxy-14-oxotetradecanoic acid?

14-[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]ethylsulfanyl]-10-hydroxy-14-oxotetradecanoic acid has a molecular weight of 1023.88 g/mol, XLogP of 1.40, 32 rotatable bonds, 11 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[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]ethylsulfanyl]-10-hydroxy-14-oxotetradecanoic acid is sourced from PubChem (CID 157009305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).