(7E,9E,11E,14E)-6-(2-amino-2-carboxyethyl)sulfanyl-20-[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]-5,18-dihydroxy-20-oxoicosa-7,9,11,14-tetraenoic acid

C44H69N8O23P3S2 — CID 134159831

About (7E,9E,11E,14E)-6-(2-amino-2-carboxyethyl)sulfanyl-20-[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]-5,18-dihydroxy-20-oxoicosa-7,9,11,14-tetraenoic acid

(7E,9E,11E,14E)-6-(2-amino-2-carboxyethyl)sulfanyl-20-[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]-5,18-dihydroxy-20-oxoicosa-7,9,11,14-tetraenoic acid (PubChem CID 134159831) has the molecular formula C44H69N8O23P3S2 and a molecular weight of 1235.12 g/mol. Its IUPAC name is (7E,9E,11E,14E)-6-(2-amino-2-carboxyethyl)sulfanyl-20-[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]-5,18-dihydroxy-20-oxoicosa-7,9,11,14-tetraenoic acid.

Molecular Properties

• Compound Name: (7E,9E,11E,14E)-6-(2-amino-2-carboxyethyl)sulfanyl-20-[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]-5,18-dihydroxy-20-oxoicosa-7,9,11,14-tetraenoic acid
• PubChem CID: 134159831
• Molecular Formula: C44H69N8O23P3S2
• Molecular Weight: 1235.12 g/mol
• Exact Mass: 1234.31
• IUPAC Name: (7E,9E,11E,14E)-6-(2-amino-2-carboxyethyl)sulfanyl-20-[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]-5,18-dihydroxy-20-oxoicosa-7,9,11,14-tetraenoic 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)CC(O)CC/C=C/C/C=C/C=C/C=C/C(SCC(N)C(=O)O)C(O)CCCC(=O)O
• InChI: InChI=1S/C44H69N8O23P3S2/c1-44(2,24-72-78(69,70)75-77(67,68)71-22-30-37(74-76(64,65)66)36(59)42(73-30)52-26-51-35-39(46)49-25-50-40(35)52)38(60)41(61)48-18-17-32(55)47-19-20-79-34(58)21-27(53)13-10-8-6-4-3-5-7-9-11-15-31(80-23-28(45)43(62)63)29(54)14-12-16-33(56)57/h3,5-9,11,15,25-31,36-38,42,53-54,59-60H,4,10,12-14,16-24,45H2,1-2H3,(H,47,55)(H,48,61)(H,56,57)(H,62,63)(H,67,68)(H,69,70)(H2,46,49,50)(H2,64,65,66)/b5-3+,8-6+,9-7+,15-11+
• InChIKey: LTGUFAUPEHDXRQ-MMWASYCDSA-N
• XLogP: 0.94
• TPSA: 504.71 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 25
• Rotatable Bonds: 38
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1235.12
LogP ≤ 5	0.94
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	25

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

Frequently Asked Questions

What is the IUPAC name of (7E,9E,11E,14E)-6-(2-amino-2-carboxyethyl)sulfanyl-20-[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]-5,18-dihydroxy-20-oxoicosa-7,9,11,14-tetraenoic acid?

The IUPAC name of (7E,9E,11E,14E)-6-(2-amino-2-carboxyethyl)sulfanyl-20-[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]-5,18-dihydroxy-20-oxoicosa-7,9,11,14-tetraenoic acid (CID 134159831) is (7E,9E,11E,14E)-6-(2-amino-2-carboxyethyl)sulfanyl-20-[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]-5,18-dihydroxy-20-oxoicosa-7,9,11,14-tetraenoic acid.

What is the SMILES notation for (7E,9E,11E,14E)-6-(2-amino-2-carboxyethyl)sulfanyl-20-[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]-5,18-dihydroxy-20-oxoicosa-7,9,11,14-tetraenoic acid?

The canonical SMILES for (7E,9E,11E,14E)-6-(2-amino-2-carboxyethyl)sulfanyl-20-[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]-5,18-dihydroxy-20-oxoicosa-7,9,11,14-tetraenoic 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)CC(O)CC/C=C/C/C=C/C=C/C=C/C(SCC(N)C(=O)O)C(O)CCCC(=O)O.

What is the InChIKey of (7E,9E,11E,14E)-6-(2-amino-2-carboxyethyl)sulfanyl-20-[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]-5,18-dihydroxy-20-oxoicosa-7,9,11,14-tetraenoic acid?

The InChIKey is LTGUFAUPEHDXRQ-MMWASYCDSA-N. The full InChI is InChI=1S/C44H69N8O23P3S2/c1-44(2,24-72-78(69,70)75-77(67,68)71-22-30-37(74-76(64,65)66)36(59)42(73-30)52-26-51-35-39(46)49-25-50-40(35)52)38(60)41(61)48-18-17-32(55)47-19-20-79-34(58)21-27(53)13-10-8-6-4-3-5-7-9-11-15-31(80-23-28(45)43(62)63)29(54)14-12-16-33(56)57/h3,5-9,11,15,25-31,36-38,42,53-54,59-60H,4,10,12-14,16-24,45H2,1-2H3,(H,47,55)(H,48,61)(H,56,57)(H,62,63)(H,67,68)(H,69,70)(H2,46,49,50)(H2,64,65,66)/b5-3+,8-6+,9-7+,15-11+.

What are the key properties of (7E,9E,11E,14E)-6-(2-amino-2-carboxyethyl)sulfanyl-20-[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]-5,18-dihydroxy-20-oxoicosa-7,9,11,14-tetraenoic acid?

(7E,9E,11E,14E)-6-(2-amino-2-carboxyethyl)sulfanyl-20-[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]-5,18-dihydroxy-20-oxoicosa-7,9,11,14-tetraenoic acid has a molecular weight of 1235.12 g/mol, XLogP of 0.94, 38 rotatable bonds, 14 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (7E,9E,11E,14E)-6-(2-amino-2-carboxyethyl)sulfanyl-20-[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]-5,18-dihydroxy-20-oxoicosa-7,9,11,14-tetraenoic acid is sourced from PubChem (CID 134159831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).