19-[[(2R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3-(18-carboxyoctadecanoyloxy)-4,4-difluorooxolan-2-yl]methoxy]-19-oxononadecanoic acid

C48H81F2N3O9 — CID 121338706

IUPAC19-[[(2R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3-(18-carboxyoctadecanoyloxy)-4,4-difluorooxolan-2-yl]methoxy]-19-oxononadecanoic acid
SMILESC=C1N=C(N)C=CN1[C@@H]1O[C@H](COC(=O)CCCCCCCCCCCCCCCCCC(=O)O)C(OC(=O)CCCCCCCCCCCCCCCCCC(=O)O)C1(F)F
InChIInChI=1S/C48H81F2N3O9/c1-39-52-41(51)36-37-53(39)47-48(49,50)46(62-45(59)35-31-27-23-19-15-11-7-3-5-9-13-17-21-25-29-33-43(56)57)40(61-47)38-60-44(58)34-30-26-22-18-14-10-6-2-4-8-12-16-20-24-28-32-42(54)55/h36-37,40,46-47H,1-35,38H2,(H2,51,52)(H,54,55)(H,56,57)/t40-,46?,47-/m1/s1
InChIKeyHWIXHLGBUUNIBQ-IDGDQLGFSA-N
MW882.18 g/mol
LogP11.89
Rot. Bonds40

About 19-[[(2R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3-(18-carboxyoctadecanoyloxy)-4,4-difluorooxolan-2-yl]methoxy]-19-oxononadecanoic acid

19-[[(2R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3-(18-carboxyoctadecanoyloxy)-4,4-difluorooxolan-2-yl]methoxy]-19-oxononadecanoic acid (PubChem CID 121338706) has the molecular formula C48H81F2N3O9 and a molecular weight of 882.18 g/mol. Its IUPAC name is 19-[[(2R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3-(18-carboxyoctadecanoyloxy)-4,4-difluorooxolan-2-yl]methoxy]-19-oxononadecanoic acid.

Molecular Properties

Compound Name19-[[(2R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3-(18-carboxyoctadecanoyloxy)-4,4-difluorooxolan-2-yl]methoxy]-19-oxononadecanoic acid
PubChem CID121338706
Molecular FormulaC48H81F2N3O9
Molecular Weight882.18 g/mol
Exact Mass881.59
IUPAC Name19-[[(2R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3-(18-carboxyoctadecanoyloxy)-4,4-difluorooxolan-2-yl]methoxy]-19-oxononadecanoic acid
SMILESC=C1N=C(N)C=CN1[C@@H]1O[C@H](COC(=O)CCCCCCCCCCCCCCCCCC(=O)O)C(OC(=O)CCCCCCCCCCCCCCCCCC(=O)O)C1(F)F
InChIInChI=1S/C48H81F2N3O9/c1-39-52-41(51)36-37-53(39)47-48(49,50)46(62-45(59)35-31-27-23-19-15-11-7-3-5-9-13-17-21-25-29-33-43(56)57)40(61-47)38-60-44(58)34-30-26-22-18-14-10-6-2-4-8-12-16-20-24-28-32-42(54)55/h36-37,40,46-47H,1-35,38H2,(H2,51,52)(H,54,55)(H,56,57)/t40-,46?,47-/m1/s1
InChIKeyHWIXHLGBUUNIBQ-IDGDQLGFSA-N
XLogP11.89
TPSA178.05 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds40
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500882.18
LogP ≤ 511.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 19-[[(2R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3-(18-carboxyoctadecanoyloxy)-4,4-difluorooxolan-2-yl]methoxy]-19-oxononadecanoic acid with MolForge

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Related Compounds

19-[[(2R,3S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy]-19-oxononadecanoate
CID 159881033
[(2R,3S)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate
CID 126627878
[(2R,3S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-fluoro-4-methyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
CID 90178721
[(2R,3S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl propan-2-yl carbonate
CID 174097508
(5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol
CID 157058662
(2R,3S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-2-[(2-methylpropan-2-yl)oxymethyl]oxolan-3-ol
CID 174069397
12-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy]-12-oxododecanoic acid
CID 11525773
5-[[(5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy]-5-oxopentanoic acid
CID 174025305
[[(2R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3-hydroxy-4,4-dimethyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 165157482
[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
S-[2-[[(2R,3S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(dimethylamino)phosphoryl]oxyethyl] ethanethioate
CID 90397417
1-(4-nitrophenyl)ethyl (2S)-2-[[[(2R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 158010257

Frequently Asked Questions

What is the IUPAC name of 19-[[(2R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3-(18-carboxyoctadecanoyloxy)-4,4-difluorooxolan-2-yl]methoxy]-19-oxononadecanoic acid?
The IUPAC name of 19-[[(2R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3-(18-carboxyoctadecanoyloxy)-4,4-difluorooxolan-2-yl]methoxy]-19-oxononadecanoic acid (CID 121338706) is 19-[[(2R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3-(18-carboxyoctadecanoyloxy)-4,4-difluorooxolan-2-yl]methoxy]-19-oxononadecanoic acid.
What is the SMILES notation for 19-[[(2R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3-(18-carboxyoctadecanoyloxy)-4,4-difluorooxolan-2-yl]methoxy]-19-oxononadecanoic acid?
The canonical SMILES for 19-[[(2R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3-(18-carboxyoctadecanoyloxy)-4,4-difluorooxolan-2-yl]methoxy]-19-oxononadecanoic acid is C=C1N=C(N)C=CN1[C@@H]1O[C@H](COC(=O)CCCCCCCCCCCCCCCCCC(=O)O)C(OC(=O)CCCCCCCCCCCCCCCCCC(=O)O)C1(F)F.
What is the InChIKey of 19-[[(2R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3-(18-carboxyoctadecanoyloxy)-4,4-difluorooxolan-2-yl]methoxy]-19-oxononadecanoic acid?
The InChIKey is HWIXHLGBUUNIBQ-IDGDQLGFSA-N. The full InChI is InChI=1S/C48H81F2N3O9/c1-39-52-41(51)36-37-53(39)47-48(49,50)46(62-45(59)35-31-27-23-19-15-11-7-3-5-9-13-17-21-25-29-33-43(56)57)40(61-47)38-60-44(58)34-30-26-22-18-14-10-6-2-4-8-12-16-20-24-28-32-42(54)55/h36-37,40,46-47H,1-35,38H2,(H2,51,52)(H,54,55)(H,56,57)/t40-,46?,47-/m1/s1.
What are the key properties of 19-[[(2R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3-(18-carboxyoctadecanoyloxy)-4,4-difluorooxolan-2-yl]methoxy]-19-oxononadecanoic acid?
19-[[(2R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3-(18-carboxyoctadecanoyloxy)-4,4-difluorooxolan-2-yl]methoxy]-19-oxononadecanoic acid has a molecular weight of 882.18 g/mol, XLogP of 11.89, 40 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 19-[[(2R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3-(18-carboxyoctadecanoyloxy)-4,4-difluorooxolan-2-yl]methoxy]-19-oxononadecanoic acid is sourced from PubChem (CID 121338706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).