(8E,10E,12E)-15-[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]-15-oxopentadeca-8,10,12-trienoic acid

C36H56N7O19P3S — CID 157009332

IUPAC(8E,10E,12E)-15-[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]-15-oxopentadeca-8,10,12-trienoic acid
SMILESCC(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/C=C/C=C/C=C/CCCCCCC(=O)O
InChIInChI=1S/C36H56N7O19P3S/c1-36(2,31(49)34(50)39-17-16-25(44)38-18-19-66-27(47)15-13-11-9-7-5-3-4-6-8-10-12-14-26(45)46)21-59-65(56,57)62-64(54,55)58-20-24-30(61-63(51,52)53)29(48)35(60-24)43-23-42-28-32(37)40-22-41-33(28)43/h3,5,7,9,11,13,22-24,29-31,35,48-49H,4,6,8,10,12,14-21H2,1-2H3,(H,38,44)(H,39,50)(H,45,46)(H,54,55)(H,56,57)(H2,37,40,41)(H2,51,52,53)/b5-3+,9-7+,13-11+
InChIKeyDWBBLNPPLFGJKS-AMCTWXIXSA-N
MW1015.86 g/mol
LogP2.15
Rot. Bonds30

About (8E,10E,12E)-15-[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]-15-oxopentadeca-8,10,12-trienoic acid

(8E,10E,12E)-15-[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]-15-oxopentadeca-8,10,12-trienoic acid (PubChem CID 157009332) has the molecular formula C36H56N7O19P3S and a molecular weight of 1015.86 g/mol. Its IUPAC name is (8E,10E,12E)-15-[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]-15-oxopentadeca-8,10,12-trienoic acid.

Molecular Properties

Compound Name(8E,10E,12E)-15-[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]-15-oxopentadeca-8,10,12-trienoic acid
PubChem CID157009332
Molecular FormulaC36H56N7O19P3S
Molecular Weight1015.86 g/mol
Exact Mass1015.26
IUPAC Name(8E,10E,12E)-15-[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]-15-oxopentadeca-8,10,12-trienoic acid
SMILESCC(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/C=C/C=C/C=C/CCCCCCC(=O)O
InChIInChI=1S/C36H56N7O19P3S/c1-36(2,31(49)34(50)39-17-16-25(44)38-18-19-66-27(47)15-13-11-9-7-5-3-4-6-8-10-12-14-26(45)46)21-59-65(56,57)62-64(54,55)58-20-24-30(61-63(51,52)53)29(48)35(60-24)43-23-42-28-32(37)40-22-41-33(28)43/h3,5,7,9,11,13,22-24,29-31,35,48-49H,4,6,8,10,12,14-21H2,1-2H3,(H,38,44)(H,39,50)(H,45,46)(H,54,55)(H,56,57)(H2,37,40,41)(H2,51,52,53)/b5-3+,9-7+,13-11+
InChIKeyDWBBLNPPLFGJKS-AMCTWXIXSA-N
XLogP2.15
TPSA400.93 Ų
H-Bond Donors10
H-Bond Acceptors20
Rotatable Bonds30
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001015.86
LogP ≤ 52.15
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze (8E,10E,12E)-15-[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]-15-oxopentadeca-8,10,12-trienoic acid with MolForge

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Related Compounds

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] tetradeca-3,5-dienethioate
CID 74413697
(E)-6-[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]-6-oxohex-3-enoic acid
CID 157009503
S-[2-[3-[[(2R)-4-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] dodec-3-enethioate
CID 57371019
7-[2-[3-[[(2R)-4-[[[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-7-oxoheptanoic acid
CID 162990964
7-[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]-7-oxoheptanoic acid
CID 163
(3E,6E)-12-[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]-12-oxododeca-3,6-dienoic acid
CID 157009145
S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (3E,7Z,10Z,13Z,16Z)-docosa-3,7,10,13,16-pentaenethioate
CID 172880138
S-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (Z)-hexadec-11-enethioate
CID 134586023
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] (E)-icos-9-enethioate
CID 157009433
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] (4E,6E,8E)-dodeca-4,6,8-trienethioate
CID 157009154
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] (E)-undec-8-enethioate
CID 157009051
S-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (Z)-icos-11-enethioate
CID 24892790

Frequently Asked Questions

What is the IUPAC name of (8E,10E,12E)-15-[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]-15-oxopentadeca-8,10,12-trienoic acid?
The IUPAC name of (8E,10E,12E)-15-[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]-15-oxopentadeca-8,10,12-trienoic acid (CID 157009332) is (8E,10E,12E)-15-[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]-15-oxopentadeca-8,10,12-trienoic acid.
What is the SMILES notation for (8E,10E,12E)-15-[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]-15-oxopentadeca-8,10,12-trienoic acid?
The canonical SMILES for (8E,10E,12E)-15-[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]-15-oxopentadeca-8,10,12-trienoic 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)C/C=C/C=C/C=C/CCCCCCC(=O)O.
What is the InChIKey of (8E,10E,12E)-15-[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]-15-oxopentadeca-8,10,12-trienoic acid?
The InChIKey is DWBBLNPPLFGJKS-AMCTWXIXSA-N. The full InChI is InChI=1S/C36H56N7O19P3S/c1-36(2,31(49)34(50)39-17-16-25(44)38-18-19-66-27(47)15-13-11-9-7-5-3-4-6-8-10-12-14-26(45)46)21-59-65(56,57)62-64(54,55)58-20-24-30(61-63(51,52)53)29(48)35(60-24)43-23-42-28-32(37)40-22-41-33(28)43/h3,5,7,9,11,13,22-24,29-31,35,48-49H,4,6,8,10,12,14-21H2,1-2H3,(H,38,44)(H,39,50)(H,45,46)(H,54,55)(H,56,57)(H2,37,40,41)(H2,51,52,53)/b5-3+,9-7+,13-11+.
What are the key properties of (8E,10E,12E)-15-[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]-15-oxopentadeca-8,10,12-trienoic acid?
(8E,10E,12E)-15-[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]-15-oxopentadeca-8,10,12-trienoic acid has a molecular weight of 1015.86 g/mol, XLogP of 2.15, 30 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (8E,10E,12E)-15-[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]-15-oxopentadeca-8,10,12-trienoic acid is sourced from PubChem (CID 157009332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).