[(2R,3R,4R,5R)-5-[5-fluoro-2-oxo-4-[(3,4,5-trimethoxybenzoyl)amino]pyrimidin-1-yl]-2-methyl-4-(3,4,5-trimethoxybenzoyl)oxyoxolan-3-yl] 3,4,5-trimethoxybenzoate

C39H42FN3O16 — CID 10079170

IUPAC[(2R,3R,4R,5R)-5-[5-fluoro-2-oxo-4-[(3,4,5-trimethoxybenzoyl)amino]pyrimidin-1-yl]-2-methyl-4-(3,4,5-trimethoxybenzoyl)oxyoxolan-3-yl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)Nc2nc(=O)n([C@@H]3O[C@H](C)[C@@H](OC(=O)c4cc(OC)c(OC)c(OC)c4)[C@H]3OC(=O)c3cc(OC)c(OC)c(OC)c3)cc2F)cc(OC)c1OC
InChIInChI=1S/C39H42FN3O16/c1-18-29(58-37(45)20-13-25(50-4)31(55-9)26(14-20)51-5)33(59-38(46)21-15-27(52-6)32(56-10)28(16-21)53-7)36(57-18)43-17-22(40)34(42-39(43)47)41-35(44)19-11-23(48-2)30(54-8)24(12-19)49-3/h11-18,29,33,36H,1-10H3,(H,41,42,44,47)/t18-,29-,33-,36-/m1/s1
InChIKeyAJXNKCSJFSYKSB-DHPOLRNMSA-N
MW827.77 g/mol
LogP4.08
Rot. Bonds16

About [(2R,3R,4R,5R)-5-[5-fluoro-2-oxo-4-[(3,4,5-trimethoxybenzoyl)amino]pyrimidin-1-yl]-2-methyl-4-(3,4,5-trimethoxybenzoyl)oxyoxolan-3-yl] 3,4,5-trimethoxybenzoate

[(2R,3R,4R,5R)-5-[5-fluoro-2-oxo-4-[(3,4,5-trimethoxybenzoyl)amino]pyrimidin-1-yl]-2-methyl-4-(3,4,5-trimethoxybenzoyl)oxyoxolan-3-yl] 3,4,5-trimethoxybenzoate (PubChem CID 10079170) has the molecular formula C39H42FN3O16 and a molecular weight of 827.77 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-[5-fluoro-2-oxo-4-[(3,4,5-trimethoxybenzoyl)amino]pyrimidin-1-yl]-2-methyl-4-(3,4,5-trimethoxybenzoyl)oxyoxolan-3-yl] 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-5-[5-fluoro-2-oxo-4-[(3,4,5-trimethoxybenzoyl)amino]pyrimidin-1-yl]-2-methyl-4-(3,4,5-trimethoxybenzoyl)oxyoxolan-3-yl] 3,4,5-trimethoxybenzoate
PubChem CID10079170
Molecular FormulaC39H42FN3O16
Molecular Weight827.77 g/mol
Exact Mass827.25
IUPAC Name[(2R,3R,4R,5R)-5-[5-fluoro-2-oxo-4-[(3,4,5-trimethoxybenzoyl)amino]pyrimidin-1-yl]-2-methyl-4-(3,4,5-trimethoxybenzoyl)oxyoxolan-3-yl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)Nc2nc(=O)n([C@@H]3O[C@H](C)[C@@H](OC(=O)c4cc(OC)c(OC)c(OC)c4)[C@H]3OC(=O)c3cc(OC)c(OC)c(OC)c3)cc2F)cc(OC)c1OC
InChIInChI=1S/C39H42FN3O16/c1-18-29(58-37(45)20-13-25(50-4)31(55-9)26(14-20)51-5)33(59-38(46)21-15-27(52-6)32(56-10)28(16-21)53-7)36(57-18)43-17-22(40)34(42-39(43)47)41-35(44)19-11-23(48-2)30(54-8)24(12-19)49-3/h11-18,29,33,36H,1-10H3,(H,41,42,44,47)/t18-,29-,33-,36-/m1/s1
InChIKeyAJXNKCSJFSYKSB-DHPOLRNMSA-N
XLogP4.08
TPSA208.89 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.77
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Analyze [(2R,3R,4R,5R)-5-[5-fluoro-2-oxo-4-[(3,4,5-trimethoxybenzoyl)amino]pyrimidin-1-yl]-2-methyl-4-(3,4,5-trimethoxybenzoyl)oxyoxolan-3-yl] 3,4,5-trimethoxybenzoate with MolForge

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Related Compounds

[(2R,3R,4R,5R)-4-acetyloxy-5-[5-fluoro-2-oxo-4-[(3,4,5-trimethoxybenzoyl)amino]pyrimidin-1-yl]-2-methyloxolan-3-yl] acetate
CID 11763101
N-[1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]-3,4,5-trimethoxybenzamide
CID 57100729
N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]-4-ethoxybenzamide
CID 54533827
[(3R,4R,5R)-4-acetyloxy-5-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-2-methyloxolan-3-yl] acetate
CID 70882397
methyl N-[1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate
CID 163729768
N-[1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-3,4,5-trimethoxybenzamide
CID 51704357
N-[1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]-2-methylbutanamide
CID 57296527
[(2R,3S,5R)-5-(4-amino-5-methoxy-2-oxopyrimidin-1-yl)-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate
CID 118149123
3-methylbutyl N-[1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoro-2-oxopyrimidin-4-yl]carbamate
CID 71435392
N-[5-fluoro-1-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]-3-methylbenzamide
CID 20803014
3,4,5-trimethoxy-N-(4-methyl-1,2,5-oxadiazol-3-yl)benzamide
CID 35180458
[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 3,4,5-trimethoxybenzoate
CID 21185496

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-[5-fluoro-2-oxo-4-[(3,4,5-trimethoxybenzoyl)amino]pyrimidin-1-yl]-2-methyl-4-(3,4,5-trimethoxybenzoyl)oxyoxolan-3-yl] 3,4,5-trimethoxybenzoate?
The IUPAC name of [(2R,3R,4R,5R)-5-[5-fluoro-2-oxo-4-[(3,4,5-trimethoxybenzoyl)amino]pyrimidin-1-yl]-2-methyl-4-(3,4,5-trimethoxybenzoyl)oxyoxolan-3-yl] 3,4,5-trimethoxybenzoate (CID 10079170) is [(2R,3R,4R,5R)-5-[5-fluoro-2-oxo-4-[(3,4,5-trimethoxybenzoyl)amino]pyrimidin-1-yl]-2-methyl-4-(3,4,5-trimethoxybenzoyl)oxyoxolan-3-yl] 3,4,5-trimethoxybenzoate.
What is the SMILES notation for [(2R,3R,4R,5R)-5-[5-fluoro-2-oxo-4-[(3,4,5-trimethoxybenzoyl)amino]pyrimidin-1-yl]-2-methyl-4-(3,4,5-trimethoxybenzoyl)oxyoxolan-3-yl] 3,4,5-trimethoxybenzoate?
The canonical SMILES for [(2R,3R,4R,5R)-5-[5-fluoro-2-oxo-4-[(3,4,5-trimethoxybenzoyl)amino]pyrimidin-1-yl]-2-methyl-4-(3,4,5-trimethoxybenzoyl)oxyoxolan-3-yl] 3,4,5-trimethoxybenzoate is COc1cc(C(=O)Nc2nc(=O)n([C@@H]3O[C@H](C)[C@@H](OC(=O)c4cc(OC)c(OC)c(OC)c4)[C@H]3OC(=O)c3cc(OC)c(OC)c(OC)c3)cc2F)cc(OC)c1OC.
What is the InChIKey of [(2R,3R,4R,5R)-5-[5-fluoro-2-oxo-4-[(3,4,5-trimethoxybenzoyl)amino]pyrimidin-1-yl]-2-methyl-4-(3,4,5-trimethoxybenzoyl)oxyoxolan-3-yl] 3,4,5-trimethoxybenzoate?
The InChIKey is AJXNKCSJFSYKSB-DHPOLRNMSA-N. The full InChI is InChI=1S/C39H42FN3O16/c1-18-29(58-37(45)20-13-25(50-4)31(55-9)26(14-20)51-5)33(59-38(46)21-15-27(52-6)32(56-10)28(16-21)53-7)36(57-18)43-17-22(40)34(42-39(43)47)41-35(44)19-11-23(48-2)30(54-8)24(12-19)49-3/h11-18,29,33,36H,1-10H3,(H,41,42,44,47)/t18-,29-,33-,36-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-5-[5-fluoro-2-oxo-4-[(3,4,5-trimethoxybenzoyl)amino]pyrimidin-1-yl]-2-methyl-4-(3,4,5-trimethoxybenzoyl)oxyoxolan-3-yl] 3,4,5-trimethoxybenzoate?
[(2R,3R,4R,5R)-5-[5-fluoro-2-oxo-4-[(3,4,5-trimethoxybenzoyl)amino]pyrimidin-1-yl]-2-methyl-4-(3,4,5-trimethoxybenzoyl)oxyoxolan-3-yl] 3,4,5-trimethoxybenzoate has a molecular weight of 827.77 g/mol, XLogP of 4.08, 16 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-5-[5-fluoro-2-oxo-4-[(3,4,5-trimethoxybenzoyl)amino]pyrimidin-1-yl]-2-methyl-4-(3,4,5-trimethoxybenzoyl)oxyoxolan-3-yl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 10079170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).