[(9Z,12Z)-octadeca-9,12-dienyl] N'-[3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,6-dihydropyrimidin-6-yl]carbamimidate

C28H46F2N4O5 — CID 59516348

IUPAC[(9Z,12Z)-octadeca-9,12-dienyl] N'-[3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,6-dihydropyrimidin-6-yl]carbamimidate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCO/C(N)=N/C1C=CN([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)C(=O)N1
InChIInChI=1S/C28H46F2N4O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-38-26(31)32-23-18-19-34(27(37)33-23)25-28(29,30)24(36)22(21-35)39-25/h6-7,9-10,18-19,22-25,35-36H,2-5,8,11-17,20-21H2,1H3,(H2,31,32)(H,33,37)/b7-6-,10-9-/t22-,23?,24-,25-/m1/s1
InChIKeyJFVGKCRCMOQDRW-PUPHXKMOSA-N
MW556.70 g/mol
LogP4.71
Rot. Bonds18

About [(9Z,12Z)-octadeca-9,12-dienyl] N'-[3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,6-dihydropyrimidin-6-yl]carbamimidate

[(9Z,12Z)-octadeca-9,12-dienyl] N'-[3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,6-dihydropyrimidin-6-yl]carbamimidate (PubChem CID 59516348) has the molecular formula C28H46F2N4O5 and a molecular weight of 556.70 g/mol. Its IUPAC name is [(9Z,12Z)-octadeca-9,12-dienyl] N'-[3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,6-dihydropyrimidin-6-yl]carbamimidate.

Molecular Properties

Compound Name[(9Z,12Z)-octadeca-9,12-dienyl] N'-[3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,6-dihydropyrimidin-6-yl]carbamimidate
PubChem CID59516348
Molecular FormulaC28H46F2N4O5
Molecular Weight556.70 g/mol
Exact Mass556.34
IUPAC Name[(9Z,12Z)-octadeca-9,12-dienyl] N'-[3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,6-dihydropyrimidin-6-yl]carbamimidate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCO/C(N)=N/C1C=CN([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)C(=O)N1
InChIInChI=1S/C28H46F2N4O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-38-26(31)32-23-18-19-34(27(37)33-23)25-28(29,30)24(36)22(21-35)39-25/h6-7,9-10,18-19,22-25,35-36H,2-5,8,11-17,20-21H2,1H3,(H2,31,32)(H,33,37)/b7-6-,10-9-/t22-,23?,24-,25-/m1/s1
InChIKeyJFVGKCRCMOQDRW-PUPHXKMOSA-N
XLogP4.71
TPSA129.64 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.70
LogP ≤ 54.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(9Z,12Z)-octadeca-9,12-dienyl] N'-[3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,6-dihydropyrimidin-6-yl]carbamimidate 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

hexyl N-[3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 90156646
undecyl 2-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]cyclohexane-1-carboxylate
CID 66772018
(5E,8E,11E,14E,17Z)-N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-hydroxy-2H-pyrimidin-4-yl]icosa-5,8,11,14,17-pentaenamide
CID 155377486
(9E,11E)-N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]octadeca-9,11-dienamide
CID 71481181
octadeca-9,12-dienyl octadecyl carbonate
CID 54353662
decyl octadeca-9,12-dienyl carbonate
CID 54461571
octyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 6437641
henicosyl icosa-5,8,11,14-tetraenoate
CID 174050726
[(9E,12E)-octadeca-9,12-dienyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 91750339
hexyl 6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1H-pyrimidine-6-carboxylate
CID 152780389
1-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]octadeca-9,12-dien-1-one
CID 91396387
[(9Z,12E)-octadeca-9,12-dienyl] acetate
CID 124514536

Frequently Asked Questions

What is the IUPAC name of [(9Z,12Z)-octadeca-9,12-dienyl] N'-[3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,6-dihydropyrimidin-6-yl]carbamimidate?
The IUPAC name of [(9Z,12Z)-octadeca-9,12-dienyl] N'-[3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,6-dihydropyrimidin-6-yl]carbamimidate (CID 59516348) is [(9Z,12Z)-octadeca-9,12-dienyl] N'-[3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,6-dihydropyrimidin-6-yl]carbamimidate.
What is the SMILES notation for [(9Z,12Z)-octadeca-9,12-dienyl] N'-[3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,6-dihydropyrimidin-6-yl]carbamimidate?
The canonical SMILES for [(9Z,12Z)-octadeca-9,12-dienyl] N'-[3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,6-dihydropyrimidin-6-yl]carbamimidate is CCCCC/C=C\C/C=C\CCCCCCCCO/C(N)=N/C1C=CN([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)C(=O)N1.
What is the InChIKey of [(9Z,12Z)-octadeca-9,12-dienyl] N'-[3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,6-dihydropyrimidin-6-yl]carbamimidate?
The InChIKey is JFVGKCRCMOQDRW-PUPHXKMOSA-N. The full InChI is InChI=1S/C28H46F2N4O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-38-26(31)32-23-18-19-34(27(37)33-23)25-28(29,30)24(36)22(21-35)39-25/h6-7,9-10,18-19,22-25,35-36H,2-5,8,11-17,20-21H2,1H3,(H2,31,32)(H,33,37)/b7-6-,10-9-/t22-,23?,24-,25-/m1/s1.
What are the key properties of [(9Z,12Z)-octadeca-9,12-dienyl] N'-[3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,6-dihydropyrimidin-6-yl]carbamimidate?
[(9Z,12Z)-octadeca-9,12-dienyl] N'-[3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,6-dihydropyrimidin-6-yl]carbamimidate has a molecular weight of 556.70 g/mol, XLogP of 4.71, 18 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(9Z,12Z)-octadeca-9,12-dienyl] N'-[3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,6-dihydropyrimidin-6-yl]carbamimidate is sourced from PubChem (CID 59516348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).