(4Z,7Z,10Z,13Z,16Z,19Z)-N-[3-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-methoxyphosphoryl]propyl]docosa-4,7,10,13,16,19-hexaenamide

C36H53FN3O8P — CID 159824683

IUPAC(4Z,7Z,10Z,13Z,16Z,19Z)-N-[3-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-methoxyphosphoryl]propyl]docosa-4,7,10,13,16,19-hexaenamide
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCCP(=O)(OC)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O
InChIInChI=1S/C36H53FN3O8P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-31(41)38-26-23-28-49(45,46-3)47-29-30-33(43)36(2,37)34(48-30)40-27-25-32(42)39-35(40)44/h5-6,8-9,11-12,14-15,17-18,20-21,25,27,30,33-34,43H,4,7,10,13,16,19,22-24,26,28-29H2,1-3H3,(H,38,41)(H,39,42,44)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t30-,33-,34-,36-,49?/m1/s1
InChIKeyNMRKDNZRXLYGKI-OCWIGRGJSA-N
MW705.81 g/mol
LogP6.36
Rot. Bonds23

About (4Z,7Z,10Z,13Z,16Z,19Z)-N-[3-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-methoxyphosphoryl]propyl]docosa-4,7,10,13,16,19-hexaenamide

(4Z,7Z,10Z,13Z,16Z,19Z)-N-[3-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-methoxyphosphoryl]propyl]docosa-4,7,10,13,16,19-hexaenamide (PubChem CID 159824683) has the molecular formula C36H53FN3O8P and a molecular weight of 705.81 g/mol. Its IUPAC name is (4Z,7Z,10Z,13Z,16Z,19Z)-N-[3-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-methoxyphosphoryl]propyl]docosa-4,7,10,13,16,19-hexaenamide.

Molecular Properties

Compound Name(4Z,7Z,10Z,13Z,16Z,19Z)-N-[3-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-methoxyphosphoryl]propyl]docosa-4,7,10,13,16,19-hexaenamide
PubChem CID159824683
Molecular FormulaC36H53FN3O8P
Molecular Weight705.81 g/mol
Exact Mass705.36
IUPAC Name(4Z,7Z,10Z,13Z,16Z,19Z)-N-[3-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-methoxyphosphoryl]propyl]docosa-4,7,10,13,16,19-hexaenamide
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCCP(=O)(OC)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O
InChIInChI=1S/C36H53FN3O8P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-31(41)38-26-23-28-49(45,46-3)47-29-30-33(43)36(2,37)34(48-30)40-27-25-32(42)39-35(40)44/h5-6,8-9,11-12,14-15,17-18,20-21,25,27,30,33-34,43H,4,7,10,13,16,19,22-24,26,28-29H2,1-3H3,(H,38,41)(H,39,42,44)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t30-,33-,34-,36-,49?/m1/s1
InChIKeyNMRKDNZRXLYGKI-OCWIGRGJSA-N
XLogP6.36
TPSA148.95 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.81
LogP ≤ 56.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 (4Z,7Z,10Z,13Z,16Z,19Z)-N-[3-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-methoxyphosphoryl]propyl]docosa-4,7,10,13,16,19-hexaenamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4Z,7Z,10Z,13Z,16Z,19Z)-N-[3-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-methoxyphosphoryl]propyl]docosa-4,7,10,13,16,19-hexaenamide?
The IUPAC name of (4Z,7Z,10Z,13Z,16Z,19Z)-N-[3-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-methoxyphosphoryl]propyl]docosa-4,7,10,13,16,19-hexaenamide (CID 159824683) is (4Z,7Z,10Z,13Z,16Z,19Z)-N-[3-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-methoxyphosphoryl]propyl]docosa-4,7,10,13,16,19-hexaenamide.
What is the SMILES notation for (4Z,7Z,10Z,13Z,16Z,19Z)-N-[3-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-methoxyphosphoryl]propyl]docosa-4,7,10,13,16,19-hexaenamide?
The canonical SMILES for (4Z,7Z,10Z,13Z,16Z,19Z)-N-[3-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-methoxyphosphoryl]propyl]docosa-4,7,10,13,16,19-hexaenamide is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCCP(=O)(OC)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O.
What is the InChIKey of (4Z,7Z,10Z,13Z,16Z,19Z)-N-[3-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-methoxyphosphoryl]propyl]docosa-4,7,10,13,16,19-hexaenamide?
The InChIKey is NMRKDNZRXLYGKI-OCWIGRGJSA-N. The full InChI is InChI=1S/C36H53FN3O8P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-31(41)38-26-23-28-49(45,46-3)47-29-30-33(43)36(2,37)34(48-30)40-27-25-32(42)39-35(40)44/h5-6,8-9,11-12,14-15,17-18,20-21,25,27,30,33-34,43H,4,7,10,13,16,19,22-24,26,28-29H2,1-3H3,(H,38,41)(H,39,42,44)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t30-,33-,34-,36-,49?/m1/s1.
What are the key properties of (4Z,7Z,10Z,13Z,16Z,19Z)-N-[3-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-methoxyphosphoryl]propyl]docosa-4,7,10,13,16,19-hexaenamide?
(4Z,7Z,10Z,13Z,16Z,19Z)-N-[3-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-methoxyphosphoryl]propyl]docosa-4,7,10,13,16,19-hexaenamide has a molecular weight of 705.81 g/mol, XLogP of 6.36, 23 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,7Z,10Z,13Z,16Z,19Z)-N-[3-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-methoxyphosphoryl]propyl]docosa-4,7,10,13,16,19-hexaenamide is sourced from PubChem (CID 159824683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).