[(2R)-1-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropan-2-yl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate

C53H87N3O16P2 — CID 157000481

IUPAC[(2R)-1-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropan-2-yl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate
SMILESCCCCC/C=C\C=C\C(=O)CCCCCCCC(=O)OC[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O)OC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCCC
InChIInChI=1S/C53H87N3O16P2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-25-29-34-38-49(59)70-45(41-67-48(58)37-33-30-26-28-32-36-44(57)35-31-27-24-10-8-6-4-2)42-68-73(63,64)72-74(65,66)69-43-46-50(60)51(61)52(71-46)56-40-39-47(54)55-53(56)62/h12-13,15-16,18-19,24,27,31,35,39-40,45-46,50-52,60-61H,3-11,14,17,20-23,25-26,28-30,32-34,36-38,41-43H2,1-2H3,(H,63,64)(H,65,66)(H2,54,55,62)/b13-12-,16-15-,19-18-,27-24-,35-31+/t45-,46-,50-,51-,52-/m1/s1
InChIKeyKLXRDZZTFZAKTK-AKQSQQEISA-N
MW1084.23 g/mol
LogP10.68
Rot. Bonds44

About [(2R)-1-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropan-2-yl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate

[(2R)-1-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropan-2-yl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate (PubChem CID 157000481) has the molecular formula C53H87N3O16P2 and a molecular weight of 1084.23 g/mol. Its IUPAC name is [(2R)-1-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropan-2-yl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate.

Molecular Properties

Compound Name[(2R)-1-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropan-2-yl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate
PubChem CID157000481
Molecular FormulaC53H87N3O16P2
Molecular Weight1084.23 g/mol
Exact Mass1083.56
IUPAC Name[(2R)-1-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropan-2-yl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate
SMILESCCCCC/C=C\C=C\C(=O)CCCCCCCC(=O)OC[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O)OC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCCC
InChIInChI=1S/C53H87N3O16P2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-25-29-34-38-49(59)70-45(41-67-48(58)37-33-30-26-28-32-36-44(57)35-31-27-24-10-8-6-4-2)42-68-73(63,64)72-74(65,66)69-43-46-50(60)51(61)52(71-46)56-40-39-47(54)55-53(56)62/h12-13,15-16,18-19,24,27,31,35,39-40,45-46,50-52,60-61H,3-11,14,17,20-23,25-26,28-30,32-34,36-38,41-43H2,1-2H3,(H,63,64)(H,65,66)(H2,54,55,62)/b13-12-,16-15-,19-18-,27-24-,35-31+/t45-,46-,50-,51-,52-/m1/s1
InChIKeyKLXRDZZTFZAKTK-AKQSQQEISA-N
XLogP10.68
TPSA282.56 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds44
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001084.23
LogP ≤ 510.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

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': 'polyene', 'substructure': 'N/A'}

Analyze [(2R)-1-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropan-2-yl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-1-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate
CID 156999546
[(2R)-3-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate
CID 156999649
[(2R)-3-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate
CID 156999233
[(2R)-1-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate
CID 156999332
[(2R)-1-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
CID 157000687
[(2R)-1-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-(14-methylpentadecanoyloxy)propan-2-yl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate
CID 157001827
[(2R)-3-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-(14-methylpentadecanoyloxy)propyl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate
CID 157001828
[(2R)-3-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropyl] 20-methylhenicosanoate
CID 157002456
[(2R)-1-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropan-2-yl] 19-methylicosanoate
CID 157002353
[(2R)-1-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate
CID 157001416
[(2R)-3-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-(14-methylpentadecanoyloxy)propyl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate
CID 157001830
[(2R)-3-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 131822626

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropan-2-yl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate?
The IUPAC name of [(2R)-1-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropan-2-yl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate (CID 157000481) is [(2R)-1-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropan-2-yl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate.
What is the SMILES notation for [(2R)-1-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropan-2-yl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate?
The canonical SMILES for [(2R)-1-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropan-2-yl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate is CCCCC/C=C\C=C\C(=O)CCCCCCCC(=O)OC[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O)OC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCCC.
What is the InChIKey of [(2R)-1-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropan-2-yl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate?
The InChIKey is KLXRDZZTFZAKTK-AKQSQQEISA-N. The full InChI is InChI=1S/C53H87N3O16P2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-25-29-34-38-49(59)70-45(41-67-48(58)37-33-30-26-28-32-36-44(57)35-31-27-24-10-8-6-4-2)42-68-73(63,64)72-74(65,66)69-43-46-50(60)51(61)52(71-46)56-40-39-47(54)55-53(56)62/h12-13,15-16,18-19,24,27,31,35,39-40,45-46,50-52,60-61H,3-11,14,17,20-23,25-26,28-30,32-34,36-38,41-43H2,1-2H3,(H,63,64)(H,65,66)(H2,54,55,62)/b13-12-,16-15-,19-18-,27-24-,35-31+/t45-,46-,50-,51-,52-/m1/s1.
What are the key properties of [(2R)-1-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropan-2-yl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate?
[(2R)-1-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropan-2-yl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate has a molecular weight of 1084.23 g/mol, XLogP of 10.68, 44 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropan-2-yl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate is sourced from PubChem (CID 157000481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).