[(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

C23H26FN3O10 — CID 11763101

IUPAC[(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
SMILESCOc1cc(C(=O)Nc2nc(=O)n([C@@H]3O[C@H](C)[C@@H](OC(C)=O)[C@H]3OC(C)=O)cc2F)cc(OC)c1OC
InChIInChI=1S/C23H26FN3O10/c1-10-17(36-11(2)28)19(37-12(3)29)22(35-10)27-9-14(24)20(26-23(27)31)25-21(30)13-7-15(32-4)18(34-6)16(8-13)33-5/h7-10,17,19,22H,1-6H3,(H,25,26,30,31)/t10-,17-,19-,22-/m1/s1
InChIKeyHGIRBCFJVPRNSE-YJABCAQNSA-N
MW523.47 g/mol
LogP1.44
Rot. Bonds8

About [(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

[(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 (PubChem CID 11763101) has the molecular formula C23H26FN3O10 and a molecular weight of 523.47 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID11763101
Molecular FormulaC23H26FN3O10
Molecular Weight523.47 g/mol
Exact Mass523.16
IUPAC Name[(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
SMILESCOc1cc(C(=O)Nc2nc(=O)n([C@@H]3O[C@H](C)[C@@H](OC(C)=O)[C@H]3OC(C)=O)cc2F)cc(OC)c1OC
InChIInChI=1S/C23H26FN3O10/c1-10-17(36-11(2)28)19(37-12(3)29)22(35-10)27-9-14(24)20(26-23(27)31)25-21(30)13-7-15(32-4)18(34-6)16(8-13)33-5/h7-10,17,19,22H,1-6H3,(H,25,26,30,31)/t10-,17-,19-,22-/m1/s1
InChIKeyHGIRBCFJVPRNSE-YJABCAQNSA-N
XLogP1.44
TPSA153.51 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.47
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze [(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 with MolForge

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Related Compounds

[(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
N-[1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]-3,4,5-trimethoxybenzamide
CID 57100729
[(3R,4R,5R)-4-acetyloxy-5-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-2-methyloxolan-3-yl] acetate
CID 70882397
N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]-4-ethoxybenzamide
CID 54533827
methyl N-[1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate
CID 163729768
[(2R,3R,4R,5R)-4-acetyloxy-5-[5-iodo-4-[(3-methoxy-3-methylbutoxy)carbonylamino]-2-oxopyrimidin-1-yl]-2-methyloxolan-3-yl] acetate
CID 54201276
[(2R,3R,4R,5R)-4-acetyloxy-5-[5-iodo-2-oxo-4-(4-oxopentoxycarbonylamino)pyrimidin-1-yl]-2-methyloxolan-3-yl] acetate
CID 70022242
[(2R,3R,4R,5R)-4-acetyloxy-5-[5-ethenyl-4-[(3-methoxy-3-methylbutoxy)carbonylamino]-2-oxopyrimidin-1-yl]-2-methyloxolan-3-yl] acetate
CID 54231499
[(2R,3R,4R,5R)-4-[3-(diaminomethylideneamino)propanoyloxy]-5-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-2-methyloxolan-3-yl] 3-(diaminomethylideneamino)propanoate
CID 118492962
[(2R,3R,4R,5R)-4-acetyloxy-5-[5-iodo-2-oxo-4-(2-phenylsulfanylethoxycarbonylamino)pyrimidin-1-yl]-2-methyloxolan-3-yl] acetate
CID 54235951
[(2S,3R,4R,5R)-2-acetyloxy-4,5-dimethyloxolan-3-yl] acetate;[(2R,3R,4R,5R)-2-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4,5-dimethyloxolan-3-yl] acetate;6-amino-5-fluoro-1H-pyrimidin-2-one
CID 159152249
N-[1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-3,4,5-trimethoxybenzamide
CID 51704357

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1cc(C(=O)Nc2nc(=O)n([C@@H]3O[C@H](C)[C@@H](OC(C)=O)[C@H]3OC(C)=O)cc2F)cc(OC)c1OC.
What is the InChIKey of [(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?
The InChIKey is HGIRBCFJVPRNSE-YJABCAQNSA-N. The full InChI is InChI=1S/C23H26FN3O10/c1-10-17(36-11(2)28)19(37-12(3)29)22(35-10)27-9-14(24)20(26-23(27)31)25-21(30)13-7-15(32-4)18(34-6)16(8-13)33-5/h7-10,17,19,22H,1-6H3,(H,25,26,30,31)/t10-,17-,19-,22-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 523.47 g/mol, XLogP of 1.44, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 11763101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).