1-[(2R,3R,4S)-5-[[[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethoxy]ethylamino]-phenoxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide

C40H57N6O9P — CID 121329455

IUPAC1-[(2R,3R,4S)-5-[[[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethoxy]ethylamino]-phenoxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCOCCNP(=O)(OCC1O[C@@H](n2cnc(C(N)=O)n2)[C@H](O)[C@@H]1O)Oc1ccccc1
InChIInChI=1S/C40H57N6O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-35(47)42-27-29-52-30-28-44-56(51,55-33-24-21-20-22-25-33)53-31-34-36(48)37(49)40(54-34)46-32-43-39(45-46)38(41)50/h3-4,6-7,9-10,12-13,15-16,18-22,24-25,32,34,36-37,40,48-49H,2,5,8,11,14,17,23,26-31H2,1H3,(H2,41,50)(H,42,47)(H,44,51)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-/t34?,36-,37-,40-,56?/m1/s1
InChIKeyPVWNZCOSNNUSNJ-FRXOAWPBSA-N
MW796.90 g/mol
LogP5.40
Rot. Bonds28

About 1-[(2R,3R,4S)-5-[[[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethoxy]ethylamino]-phenoxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide

1-[(2R,3R,4S)-5-[[[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethoxy]ethylamino]-phenoxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide (PubChem CID 121329455) has the molecular formula C40H57N6O9P and a molecular weight of 796.90 g/mol. Its IUPAC name is 1-[(2R,3R,4S)-5-[[[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethoxy]ethylamino]-phenoxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-[(2R,3R,4S)-5-[[[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethoxy]ethylamino]-phenoxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide
PubChem CID121329455
Molecular FormulaC40H57N6O9P
Molecular Weight796.90 g/mol
Exact Mass796.39
IUPAC Name1-[(2R,3R,4S)-5-[[[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethoxy]ethylamino]-phenoxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCOCCNP(=O)(OCC1O[C@@H](n2cnc(C(N)=O)n2)[C@H](O)[C@@H]1O)Oc1ccccc1
InChIInChI=1S/C40H57N6O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-35(47)42-27-29-52-30-28-44-56(51,55-33-24-21-20-22-25-33)53-31-34-36(48)37(49)40(54-34)46-32-43-39(45-46)38(41)50/h3-4,6-7,9-10,12-13,15-16,18-22,24-25,32,34,36-37,40,48-49H,2,5,8,11,14,17,23,26-31H2,1H3,(H2,41,50)(H,42,47)(H,44,51)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-/t34?,36-,37-,40-,56?/m1/s1
InChIKeyPVWNZCOSNNUSNJ-FRXOAWPBSA-N
XLogP5.40
TPSA209.38 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds28
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500796.90
LogP ≤ 55.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1-[(2R,3R,4S)-5-[[[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethoxy]ethylamino]-phenoxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide with MolForge

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Related Compounds

1-[(3R,4S,5R)-5-[(diphenoxyphosphorylamino)methyl]-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide
CID 162481982
[(2R,3S,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl]carbamic acid
CID 121317136
N-[2-[[[4,4-difluoro-3-hydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide
CID 123510906
methyl 3-[[[(2R,3S,4R,5R)-5-(3-carbamoyl-2-oxopyrazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 91584413
[(2R,3S,4R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl diethyl phosphate
CID 162481972
N-[2-[[[5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide
CID 123301000
(5Z,8Z,11Z,14Z,17E)-N-[2-[[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide
CID 86764064
[5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-phenylmethoxypropanoate
CID 21345023
[(2R,3S,4R,5S)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 134940370
dilithium;[5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
CID 57369811
[(2S,3R,4S,5S)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-2-phenylacetate
CID 11603260
[[(2R,4S,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 159608529

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S)-5-[[[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethoxy]ethylamino]-phenoxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-[(2R,3R,4S)-5-[[[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethoxy]ethylamino]-phenoxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide (CID 121329455) is 1-[(2R,3R,4S)-5-[[[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethoxy]ethylamino]-phenoxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-[(2R,3R,4S)-5-[[[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethoxy]ethylamino]-phenoxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-[(2R,3R,4S)-5-[[[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethoxy]ethylamino]-phenoxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCOCCNP(=O)(OCC1O[C@@H](n2cnc(C(N)=O)n2)[C@H](O)[C@@H]1O)Oc1ccccc1.
What is the InChIKey of 1-[(2R,3R,4S)-5-[[[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethoxy]ethylamino]-phenoxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide?
The InChIKey is PVWNZCOSNNUSNJ-FRXOAWPBSA-N. The full InChI is InChI=1S/C40H57N6O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-35(47)42-27-29-52-30-28-44-56(51,55-33-24-21-20-22-25-33)53-31-34-36(48)37(49)40(54-34)46-32-43-39(45-46)38(41)50/h3-4,6-7,9-10,12-13,15-16,18-22,24-25,32,34,36-37,40,48-49H,2,5,8,11,14,17,23,26-31H2,1H3,(H2,41,50)(H,42,47)(H,44,51)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-/t34?,36-,37-,40-,56?/m1/s1.
What are the key properties of 1-[(2R,3R,4S)-5-[[[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethoxy]ethylamino]-phenoxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide?
1-[(2R,3R,4S)-5-[[[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethoxy]ethylamino]-phenoxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide has a molecular weight of 796.90 g/mol, XLogP of 5.40, 28 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4S)-5-[[[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethoxy]ethylamino]-phenoxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 121329455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).