(5S,6R,7E,9E,11Z,16E)-6-[(2S)-2-amino-2-carboxyethyl]sulfanyl-18-[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-hydroxy-18-oxooctadeca-7,9,11,16-tetraenoic acid

C42H65N8O22P3S2 — CID 53481483

IUPAC(5S,6R,7E,9E,11Z,16E)-6-[(2S)-2-amino-2-carboxyethyl]sulfanyl-18-[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-hydroxy-18-oxooctadeca-7,9,11,16-tetraenoic acid
SMILESCC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1OP(=O)(O)O)C(O)C(=O)NCCC(=O)NCCSC(=O)/C=C/CCC/C=C\C=C\C=C\[C@@H](SC[C@@H](N)C(=O)O)[C@@H](O)CCCC(=O)O
InChIInChI=1S/C42H65N8O22P3S2/c1-42(2,23-69-75(66,67)72-74(64,65)68-21-28-35(71-73(61,62)63)34(56)40(70-28)50-25-49-33-37(44)47-24-48-38(33)50)36(57)39(58)46-18-17-30(52)45-19-20-76-32(55)16-11-9-7-5-3-4-6-8-10-14-29(77-22-26(43)41(59)60)27(51)13-12-15-31(53)54/h3-4,6,8,10-11,14,16,24-29,34-36,40,51,56-57H,5,7,9,12-13,15,17-23,43H2,1-2H3,(H,45,52)(H,46,58)(H,53,54)(H,59,60)(H,64,65)(H,66,67)(H2,44,47,48)(H2,61,62,63)/b4-3-,8-6+,14-10+,16-11+/t26-,27+,28-,29-,34+,35+,36?,40-/m1/s1
InChIKeyUNMYUSONOSUPAJ-WCKJHTGZSA-N
MW1191.07 g/mol
LogP1.19
Rot. Bonds36

About (5S,6R,7E,9E,11Z,16E)-6-[(2S)-2-amino-2-carboxyethyl]sulfanyl-18-[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-hydroxy-18-oxooctadeca-7,9,11,16-tetraenoic acid

(5S,6R,7E,9E,11Z,16E)-6-[(2S)-2-amino-2-carboxyethyl]sulfanyl-18-[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-hydroxy-18-oxooctadeca-7,9,11,16-tetraenoic acid (PubChem CID 53481483) has the molecular formula C42H65N8O22P3S2 and a molecular weight of 1191.07 g/mol. Its IUPAC name is (5S,6R,7E,9E,11Z,16E)-6-[(2S)-2-amino-2-carboxyethyl]sulfanyl-18-[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-hydroxy-18-oxooctadeca-7,9,11,16-tetraenoic acid.

Molecular Properties

Compound Name(5S,6R,7E,9E,11Z,16E)-6-[(2S)-2-amino-2-carboxyethyl]sulfanyl-18-[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-hydroxy-18-oxooctadeca-7,9,11,16-tetraenoic acid
PubChem CID53481483
Molecular FormulaC42H65N8O22P3S2
Molecular Weight1191.07 g/mol
Exact Mass1190.29
IUPAC Name(5S,6R,7E,9E,11Z,16E)-6-[(2S)-2-amino-2-carboxyethyl]sulfanyl-18-[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-hydroxy-18-oxooctadeca-7,9,11,16-tetraenoic acid
SMILESCC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1OP(=O)(O)O)C(O)C(=O)NCCC(=O)NCCSC(=O)/C=C/CCC/C=C\C=C\C=C\[C@@H](SC[C@@H](N)C(=O)O)[C@@H](O)CCCC(=O)O
InChIInChI=1S/C42H65N8O22P3S2/c1-42(2,23-69-75(66,67)72-74(64,65)68-21-28-35(71-73(61,62)63)34(56)40(70-28)50-25-49-33-37(44)47-24-48-38(33)50)36(57)39(58)46-18-17-30(52)45-19-20-76-32(55)16-11-9-7-5-3-4-6-8-10-14-29(77-22-26(43)41(59)60)27(51)13-12-15-31(53)54/h3-4,6,8,10-11,14,16,24-29,34-36,40,51,56-57H,5,7,9,12-13,15,17-23,43H2,1-2H3,(H,45,52)(H,46,58)(H,53,54)(H,59,60)(H,64,65)(H,66,67)(H2,44,47,48)(H2,61,62,63)/b4-3-,8-6+,14-10+,16-11+/t26-,27+,28-,29-,34+,35+,36?,40-/m1/s1
InChIKeyUNMYUSONOSUPAJ-WCKJHTGZSA-N
XLogP1.19
TPSA484.48 Ų
H-Bond Donors13
H-Bond Acceptors24
Rotatable Bonds36
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001191.07
LogP ≤ 51.19
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze (5S,6R,7E,9E,11Z,16E)-6-[(2S)-2-amino-2-carboxyethyl]sulfanyl-18-[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-hydroxy-18-oxooctadeca-7,9,11,16-tetraenoic acid with MolForge

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Related Compounds

(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
(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
(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
(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-[[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] deca-2,4-dienethioate
CID 162878898
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-[[(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,4E)-deca-2,4-dienethioate
CID 52921674
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-[[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
(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
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,4E)-octa-2,4-dienethioate
CID 157009542

Frequently Asked Questions

What is the IUPAC name of (5S,6R,7E,9E,11Z,16E)-6-[(2S)-2-amino-2-carboxyethyl]sulfanyl-18-[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-hydroxy-18-oxooctadeca-7,9,11,16-tetraenoic acid?
The IUPAC name of (5S,6R,7E,9E,11Z,16E)-6-[(2S)-2-amino-2-carboxyethyl]sulfanyl-18-[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-hydroxy-18-oxooctadeca-7,9,11,16-tetraenoic acid (CID 53481483) is (5S,6R,7E,9E,11Z,16E)-6-[(2S)-2-amino-2-carboxyethyl]sulfanyl-18-[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-hydroxy-18-oxooctadeca-7,9,11,16-tetraenoic acid.
What is the SMILES notation for (5S,6R,7E,9E,11Z,16E)-6-[(2S)-2-amino-2-carboxyethyl]sulfanyl-18-[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-hydroxy-18-oxooctadeca-7,9,11,16-tetraenoic acid?
The canonical SMILES for (5S,6R,7E,9E,11Z,16E)-6-[(2S)-2-amino-2-carboxyethyl]sulfanyl-18-[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-hydroxy-18-oxooctadeca-7,9,11,16-tetraenoic acid is CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1OP(=O)(O)O)C(O)C(=O)NCCC(=O)NCCSC(=O)/C=C/CCC/C=C\C=C\C=C\[C@@H](SC[C@@H](N)C(=O)O)[C@@H](O)CCCC(=O)O.
What is the InChIKey of (5S,6R,7E,9E,11Z,16E)-6-[(2S)-2-amino-2-carboxyethyl]sulfanyl-18-[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-hydroxy-18-oxooctadeca-7,9,11,16-tetraenoic acid?
The InChIKey is UNMYUSONOSUPAJ-WCKJHTGZSA-N. The full InChI is InChI=1S/C42H65N8O22P3S2/c1-42(2,23-69-75(66,67)72-74(64,65)68-21-28-35(71-73(61,62)63)34(56)40(70-28)50-25-49-33-37(44)47-24-48-38(33)50)36(57)39(58)46-18-17-30(52)45-19-20-76-32(55)16-11-9-7-5-3-4-6-8-10-14-29(77-22-26(43)41(59)60)27(51)13-12-15-31(53)54/h3-4,6,8,10-11,14,16,24-29,34-36,40,51,56-57H,5,7,9,12-13,15,17-23,43H2,1-2H3,(H,45,52)(H,46,58)(H,53,54)(H,59,60)(H,64,65)(H,66,67)(H2,44,47,48)(H2,61,62,63)/b4-3-,8-6+,14-10+,16-11+/t26-,27+,28-,29-,34+,35+,36?,40-/m1/s1.
What are the key properties of (5S,6R,7E,9E,11Z,16E)-6-[(2S)-2-amino-2-carboxyethyl]sulfanyl-18-[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-hydroxy-18-oxooctadeca-7,9,11,16-tetraenoic acid?
(5S,6R,7E,9E,11Z,16E)-6-[(2S)-2-amino-2-carboxyethyl]sulfanyl-18-[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-hydroxy-18-oxooctadeca-7,9,11,16-tetraenoic acid has a molecular weight of 1191.07 g/mol, XLogP of 1.19, 36 rotatable bonds, 13 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R,7E,9E,11Z,16E)-6-[(2S)-2-amino-2-carboxyethyl]sulfanyl-18-[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-hydroxy-18-oxooctadeca-7,9,11,16-tetraenoic acid is sourced from PubChem (CID 53481483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).