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] (23Z,26Z,29Z,32Z)-3-oxooctatriaconta-23,26,29,32-tetraenethioate

C59H100N7O18P3S — CID 71581255

IUPACS-[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] (23Z,26Z,29Z,32Z)-3-oxooctatriaconta-23,26,29,32-tetraenethioate
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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
InChIInChI=1S/C59H100N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-47(67)42-50(69)88-41-40-61-49(68)38-39-62-57(72)54(71)59(2,3)44-81-87(78,79)84-86(76,77)80-43-48-53(83-85(73,74)75)52(70)58(82-48)66-46-65-51-55(60)63-45-64-56(51)66/h8-9,11-12,14-15,17-18,45-46,48,52-54,58,70-71H,4-7,10,13,16,19-44H2,1-3H3,(H,61,68)(H,62,72)(H,76,77)(H,78,79)(H2,60,63,64)(H2,73,74,75)/b9-8-,12-11-,15-14-,18-17-/t48-,52-,53-,54+,58-/m1/s1
InChIKeyAHHDQEJMPXMIQP-WMVBGHTASA-N
MW1320.47 g/mol
LogP11.01
Rot. Bonds51

About 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] (23Z,26Z,29Z,32Z)-3-oxooctatriaconta-23,26,29,32-tetraenethioate

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] (23Z,26Z,29Z,32Z)-3-oxooctatriaconta-23,26,29,32-tetraenethioate (PubChem CID 71581255) has the molecular formula C59H100N7O18P3S and a molecular weight of 1320.47 g/mol. Its IUPAC name is 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] (23Z,26Z,29Z,32Z)-3-oxooctatriaconta-23,26,29,32-tetraenethioate.

Molecular Properties

Compound NameS-[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] (23Z,26Z,29Z,32Z)-3-oxooctatriaconta-23,26,29,32-tetraenethioate
PubChem CID71581255
Molecular FormulaC59H100N7O18P3S
Molecular Weight1320.47 g/mol
Exact Mass1319.61
IUPAC NameS-[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] (23Z,26Z,29Z,32Z)-3-oxooctatriaconta-23,26,29,32-tetraenethioate
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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
InChIInChI=1S/C59H100N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-47(67)42-50(69)88-41-40-61-49(68)38-39-62-57(72)54(71)59(2,3)44-81-87(78,79)84-86(76,77)80-43-48-53(83-85(73,74)75)52(70)58(82-48)66-46-65-51-55(60)63-45-64-56(51)66/h8-9,11-12,14-15,17-18,45-46,48,52-54,58,70-71H,4-7,10,13,16,19-44H2,1-3H3,(H,61,68)(H,62,72)(H,76,77)(H,78,79)(H2,60,63,64)(H2,73,74,75)/b9-8-,12-11-,15-14-,18-17-/t48-,52-,53-,54+,58-/m1/s1
InChIKeyAHHDQEJMPXMIQP-WMVBGHTASA-N
XLogP11.01
TPSA380.70 Ų
H-Bond Donors9
H-Bond Acceptors20
Rotatable Bonds51
Heavy Atoms88
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001320.47
LogP ≤ 511.01
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 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] (23Z,26Z,29Z,32Z)-3-oxooctatriaconta-23,26,29,32-tetraenethioate with MolForge

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Related Compounds

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] (9Z,12Z,15Z)-3-oxoicosa-9,12,15-trienethioate
CID 71581013
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] 3-oxotetracosa-6,9,12,15,18-pentaenethioate
CID 78070844
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] (Z)-3-oxooctadec-7-enethioate
CID 172638800
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] (Z)-3-oxooctadec-6-enethioate
CID 172638756
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] (16Z,19Z,22Z,25Z,28Z,31Z)-3-oxotetratriaconta-16,19,22,25,28,31-hexaenethioate
CID 71627221
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] (19Z,22Z,25Z,28Z,31Z)-3-oxotetratriaconta-19,22,25,28,31-pentaenethioate
CID 71627270
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] (6E,9E)-octadeca-6,9-dienethioate
CID 157009406
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] (7Z,10Z)-hexadeca-7,10-dienethioate
CID 162393685
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] tetracosa-9,12,15,18-tetraenethioate
CID 75955237
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] (9E,12E)-octadeca-9,12-dienethioate
CID 5462164
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] octatriaconta-20,23,26,29,32-pentaenethioate
CID 139271544
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] (9Z,12Z)-octadeca-9,12-dienethioate
CID 5497112

Frequently Asked Questions

What is the IUPAC name of 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] (23Z,26Z,29Z,32Z)-3-oxooctatriaconta-23,26,29,32-tetraenethioate?
The IUPAC name of 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] (23Z,26Z,29Z,32Z)-3-oxooctatriaconta-23,26,29,32-tetraenethioate (CID 71581255) is 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] (23Z,26Z,29Z,32Z)-3-oxooctatriaconta-23,26,29,32-tetraenethioate.
What is the SMILES notation for 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] (23Z,26Z,29Z,32Z)-3-oxooctatriaconta-23,26,29,32-tetraenethioate?
The canonical SMILES for 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] (23Z,26Z,29Z,32Z)-3-oxooctatriaconta-23,26,29,32-tetraenethioate is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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.
What is the InChIKey of 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] (23Z,26Z,29Z,32Z)-3-oxooctatriaconta-23,26,29,32-tetraenethioate?
The InChIKey is AHHDQEJMPXMIQP-WMVBGHTASA-N. The full InChI is InChI=1S/C59H100N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-47(67)42-50(69)88-41-40-61-49(68)38-39-62-57(72)54(71)59(2,3)44-81-87(78,79)84-86(76,77)80-43-48-53(83-85(73,74)75)52(70)58(82-48)66-46-65-51-55(60)63-45-64-56(51)66/h8-9,11-12,14-15,17-18,45-46,48,52-54,58,70-71H,4-7,10,13,16,19-44H2,1-3H3,(H,61,68)(H,62,72)(H,76,77)(H,78,79)(H2,60,63,64)(H2,73,74,75)/b9-8-,12-11-,15-14-,18-17-/t48-,52-,53-,54+,58-/m1/s1.
What are the key properties of 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] (23Z,26Z,29Z,32Z)-3-oxooctatriaconta-23,26,29,32-tetraenethioate?
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] (23Z,26Z,29Z,32Z)-3-oxooctatriaconta-23,26,29,32-tetraenethioate has a molecular weight of 1320.47 g/mol, XLogP of 11.01, 51 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 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] (23Z,26Z,29Z,32Z)-3-oxooctatriaconta-23,26,29,32-tetraenethioate is sourced from PubChem (CID 71581255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).