[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] (5E,8E,11E,14E,17Z)-icosa-5,8,11,14,17-pentaenoate;[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl (5E,8E,11E,14E,17Z)-icosa-5,8,11,14,17-pentaenoate

C58H78F4N6O10 — CID 157149406

IUPAC[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] (5E,8E,11E,14E,17Z)-icosa-5,8,11,14,17-pentaenoate;[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl (5E,8E,11E,14E,17Z)-icosa-5,8,11,14,17-pentaenoate
SMILESCC/C=C\C/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)OC1C(CO)OC(n2ccc(N)nc2=O)C1(F)F.CC/C=C\C/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)OCC1OC(n2ccc(N)nc2=O)C(F)(F)C1O
InChIInChI=1S/2C29H39F2N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(35)38-22-23-26(36)29(30,31)27(39-23)34-21-20-24(32)33-28(34)37;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(36)39-26-23(22-35)38-27(29(26,30)31)34-21-20-24(32)33-28(34)37/h3-4,6-7,9-10,12-13,15-16,20-21,23,26-27,36H,2,5,8,11,14,17-19,22H2,1H3,(H2,32,33,37);3-4,6-7,9-10,12-13,15-16,20-21,23,26-27,35H,2,5,8,11,14,17-19,22H2,1H3,(H2,32,33,37)/b2*4-3-,7-6+,10-9+,13-12+,16-15+
InChIKeyALBTVXMGOIZFHV-VIZSBEJZSA-N
MW1095.29 g/mol
LogP10.37
Rot. Bonds32

About [5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] (5E,8E,11E,14E,17Z)-icosa-5,8,11,14,17-pentaenoate;[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl (5E,8E,11E,14E,17Z)-icosa-5,8,11,14,17-pentaenoate

[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] (5E,8E,11E,14E,17Z)-icosa-5,8,11,14,17-pentaenoate;[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl (5E,8E,11E,14E,17Z)-icosa-5,8,11,14,17-pentaenoate (PubChem CID 157149406) has the molecular formula C58H78F4N6O10 and a molecular weight of 1095.29 g/mol. Its IUPAC name is [5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] (5E,8E,11E,14E,17Z)-icosa-5,8,11,14,17-pentaenoate;[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl (5E,8E,11E,14E,17Z)-icosa-5,8,11,14,17-pentaenoate.

Molecular Properties

Compound Name[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] (5E,8E,11E,14E,17Z)-icosa-5,8,11,14,17-pentaenoate;[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl (5E,8E,11E,14E,17Z)-icosa-5,8,11,14,17-pentaenoate
PubChem CID157149406
Molecular FormulaC58H78F4N6O10
Molecular Weight1095.29 g/mol
Exact Mass1094.57
IUPAC Name[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] (5E,8E,11E,14E,17Z)-icosa-5,8,11,14,17-pentaenoate;[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl (5E,8E,11E,14E,17Z)-icosa-5,8,11,14,17-pentaenoate
SMILESCC/C=C\C/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)OC1C(CO)OC(n2ccc(N)nc2=O)C1(F)F.CC/C=C\C/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)OCC1OC(n2ccc(N)nc2=O)C(F)(F)C1O
InChIInChI=1S/2C29H39F2N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(35)38-22-23-26(36)29(30,31)27(39-23)34-21-20-24(32)33-28(34)37;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(36)39-26-23(22-35)38-27(29(26,30)31)34-21-20-24(32)33-28(34)37/h3-4,6-7,9-10,12-13,15-16,20-21,23,26-27,36H,2,5,8,11,14,17-19,22H2,1H3,(H2,32,33,37);3-4,6-7,9-10,12-13,15-16,20-21,23,26-27,35H,2,5,8,11,14,17-19,22H2,1H3,(H2,32,33,37)/b2*4-3-,7-6+,10-9+,13-12+,16-15+
InChIKeyALBTVXMGOIZFHV-VIZSBEJZSA-N
XLogP10.37
TPSA233.34 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds32
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001095.29
LogP ≤ 510.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] (5E,8E,11E,14E,17Z)-icosa-5,8,11,14,17-pentaenoate;[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl (5E,8E,11E,14E,17Z)-icosa-5,8,11,14,17-pentaenoate with MolForge

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Related Compounds

[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl (E)-heptadec-8-enoate
CID 71465247
5-[[(5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy]-5-oxopentanoic acid
CID 174025305
12-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy]-12-oxododecanoic acid
CID 11525773
4-amino-1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 11054511
4-amino-1-[(2R,4R,5S)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 6093357
4-amino-1-[(2S,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl](213C,1,3-15N2)pyrimidin-2-one
CID 129010189
4-amino-1-[(2S,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrochloride
CID 117072635
4-amino-1-[3,3-difluoro-4-hydroxy-5-(trimethylsilyloxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 10019846
4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 90213479
potassium;4-amino-1-[(4S)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;carbanide
CID 156727396
[(2R,3R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-2-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] nonanoate
CID 155328288
[(3R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-2-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] nonanoate
CID 137469462

Frequently Asked Questions

What is the IUPAC name of [5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] (5E,8E,11E,14E,17Z)-icosa-5,8,11,14,17-pentaenoate;[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl (5E,8E,11E,14E,17Z)-icosa-5,8,11,14,17-pentaenoate?
The IUPAC name of [5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] (5E,8E,11E,14E,17Z)-icosa-5,8,11,14,17-pentaenoate;[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl (5E,8E,11E,14E,17Z)-icosa-5,8,11,14,17-pentaenoate (CID 157149406) is [5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] (5E,8E,11E,14E,17Z)-icosa-5,8,11,14,17-pentaenoate;[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl (5E,8E,11E,14E,17Z)-icosa-5,8,11,14,17-pentaenoate.
What is the SMILES notation for [5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] (5E,8E,11E,14E,17Z)-icosa-5,8,11,14,17-pentaenoate;[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl (5E,8E,11E,14E,17Z)-icosa-5,8,11,14,17-pentaenoate?
The canonical SMILES for [5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] (5E,8E,11E,14E,17Z)-icosa-5,8,11,14,17-pentaenoate;[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl (5E,8E,11E,14E,17Z)-icosa-5,8,11,14,17-pentaenoate is CC/C=C\C/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)OC1C(CO)OC(n2ccc(N)nc2=O)C1(F)F.CC/C=C\C/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)OCC1OC(n2ccc(N)nc2=O)C(F)(F)C1O.
What is the InChIKey of [5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] (5E,8E,11E,14E,17Z)-icosa-5,8,11,14,17-pentaenoate;[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl (5E,8E,11E,14E,17Z)-icosa-5,8,11,14,17-pentaenoate?
The InChIKey is ALBTVXMGOIZFHV-VIZSBEJZSA-N. The full InChI is InChI=1S/2C29H39F2N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(35)38-22-23-26(36)29(30,31)27(39-23)34-21-20-24(32)33-28(34)37;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(36)39-26-23(22-35)38-27(29(26,30)31)34-21-20-24(32)33-28(34)37/h3-4,6-7,9-10,12-13,15-16,20-21,23,26-27,36H,2,5,8,11,14,17-19,22H2,1H3,(H2,32,33,37);3-4,6-7,9-10,12-13,15-16,20-21,23,26-27,35H,2,5,8,11,14,17-19,22H2,1H3,(H2,32,33,37)/b2*4-3-,7-6+,10-9+,13-12+,16-15+.
What are the key properties of [5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] (5E,8E,11E,14E,17Z)-icosa-5,8,11,14,17-pentaenoate;[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl (5E,8E,11E,14E,17Z)-icosa-5,8,11,14,17-pentaenoate?
[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] (5E,8E,11E,14E,17Z)-icosa-5,8,11,14,17-pentaenoate;[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl (5E,8E,11E,14E,17Z)-icosa-5,8,11,14,17-pentaenoate has a molecular weight of 1095.29 g/mol, XLogP of 10.37, 32 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] (5E,8E,11E,14E,17Z)-icosa-5,8,11,14,17-pentaenoate;[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl (5E,8E,11E,14E,17Z)-icosa-5,8,11,14,17-pentaenoate is sourced from PubChem (CID 157149406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).