(5E,9E,13E)-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-5,9,13-trienoic acid

C36H56N7O19P3S — CID 157009330

IUPAC(5E,9E,13E)-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-5,9,13-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/CC/C=C/CC/C=C/CCCC(=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/h5-8,13,15,22-24,29-31,35,48-49H,3-4,9-12,14,16-21H2,1-2H3,(H,38,44)(H,39,50)(H,45,46)(H,54,55)(H,56,57)(H2,37,40,41)(H2,51,52,53)/b7-5+,8-6+,15-13+
InChIKeyABKXTYYLACBERU-IDDQQUPBSA-N
MW1015.86 g/mol
LogP2.15
Rot. Bonds30

About (5E,9E,13E)-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-5,9,13-trienoic acid

(5E,9E,13E)-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-5,9,13-trienoic acid (PubChem CID 157009330) has the molecular formula C36H56N7O19P3S and a molecular weight of 1015.86 g/mol. Its IUPAC name is (5E,9E,13E)-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-5,9,13-trienoic acid.

Molecular Properties

Compound Name(5E,9E,13E)-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-5,9,13-trienoic acid
PubChem CID157009330
Molecular FormulaC36H56N7O19P3S
Molecular Weight1015.86 g/mol
Exact Mass1015.26
IUPAC Name(5E,9E,13E)-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-5,9,13-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/CC/C=C/CC/C=C/CCCC(=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/h5-8,13,15,22-24,29-31,35,48-49H,3-4,9-12,14,16-21H2,1-2H3,(H,38,44)(H,39,50)(H,45,46)(H,54,55)(H,56,57)(H2,37,40,41)(H2,51,52,53)/b7-5+,8-6+,15-13+
InChIKeyABKXTYYLACBERU-IDDQQUPBSA-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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze (5E,9E,13E)-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-5,9,13-trienoic acid with MolForge

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Related Compounds

(E)-6-[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]ethylsulfanyl]-6-oxohex-4-enoic acid
CID 5282342
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] (E)-icos-2-enethioate
CID 71627316
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] octadec-2-enethioate
CID 74350293
S-[2-[3-[[(2R)-4-[[[(2S,3S,4R,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (2E,9Z,12Z,15Z,18Z,21Z)-tetracosa-2,9,12,15,18,21-hexaenethioate
CID 131769892
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] docosa-2,7,10,13,16-pentaenethioate
CID 139291136
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] (2E,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-2,10,13,16,19,22,25-heptaenethioate
CID 72551509
(5R,8E,12S,14Z,18E)-20-[2-[3-[[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]-5,12-dihydroxy-20-oxoicosa-6,8,10,14,18-pentaenoic acid
CID 163155857
(4E,8E)-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-4,8-dienoic acid
CID 157009146
S-[2-[3-[[(2S)-4-[[[(2S,3R,4S,5S)-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)-25-methylhexacos-2-enethioate
CID 162393709
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] (2E,5E,8E)-dodeca-2,5,8-trienethioate
CID 157009152
(2E,5E,8E)-10-[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-oxodeca-2,5,8-trienoic acid
CID 157009018
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] (E)-pent-2-enethioate
CID 11966167

Frequently Asked Questions

What is the IUPAC name of (5E,9E,13E)-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-5,9,13-trienoic acid?
The IUPAC name of (5E,9E,13E)-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-5,9,13-trienoic acid (CID 157009330) is (5E,9E,13E)-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-5,9,13-trienoic acid.
What is the SMILES notation for (5E,9E,13E)-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-5,9,13-trienoic acid?
The canonical SMILES for (5E,9E,13E)-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-5,9,13-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/CC/C=C/CC/C=C/CCCC(=O)O.
What is the InChIKey of (5E,9E,13E)-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-5,9,13-trienoic acid?
The InChIKey is ABKXTYYLACBERU-IDDQQUPBSA-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/h5-8,13,15,22-24,29-31,35,48-49H,3-4,9-12,14,16-21H2,1-2H3,(H,38,44)(H,39,50)(H,45,46)(H,54,55)(H,56,57)(H2,37,40,41)(H2,51,52,53)/b7-5+,8-6+,15-13+.
What are the key properties of (5E,9E,13E)-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-5,9,13-trienoic acid?
(5E,9E,13E)-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-5,9,13-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 (5E,9E,13E)-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-5,9,13-trienoic acid is sourced from PubChem (CID 157009330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).