[(2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-2-(fluoromethyl)-2-methoxy-3-propanoyloxybutyl] propanoate

C16H23F2N3O6 — CID 126723771

IUPAC[(2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-2-(fluoromethyl)-2-methoxy-3-propanoyloxybutyl] propanoate
SMILESCCC(=O)OC[C@@](CF)(OC)[C@@H](OC(=O)CC)[C@@H](F)n1ccc(N)nc1=O
InChIInChI=1S/C16H23F2N3O6/c1-4-11(22)26-9-16(8-17,25-3)13(27-12(23)5-2)14(18)21-7-6-10(19)20-15(21)24/h6-7,13-14H,4-5,8-9H2,1-3H3,(H2,19,20,24)/t13-,14-,16+/m0/s1
InChIKeyRUYNUILUXKRJTM-OFQRWUPVSA-N
MW391.37 g/mol
LogP0.92
Rot. Bonds10

About [(2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-2-(fluoromethyl)-2-methoxy-3-propanoyloxybutyl] propanoate

[(2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-2-(fluoromethyl)-2-methoxy-3-propanoyloxybutyl] propanoate (PubChem CID 126723771) has the molecular formula C16H23F2N3O6 and a molecular weight of 391.37 g/mol. Its IUPAC name is [(2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-2-(fluoromethyl)-2-methoxy-3-propanoyloxybutyl] propanoate.

Molecular Properties

Compound Name[(2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-2-(fluoromethyl)-2-methoxy-3-propanoyloxybutyl] propanoate
PubChem CID126723771
Molecular FormulaC16H23F2N3O6
Molecular Weight391.37 g/mol
Exact Mass391.16
IUPAC Name[(2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-2-(fluoromethyl)-2-methoxy-3-propanoyloxybutyl] propanoate
SMILESCCC(=O)OC[C@@](CF)(OC)[C@@H](OC(=O)CC)[C@@H](F)n1ccc(N)nc1=O
InChIInChI=1S/C16H23F2N3O6/c1-4-11(22)26-9-16(8-17,25-3)13(27-12(23)5-2)14(18)21-7-6-10(19)20-15(21)24/h6-7,13-14H,4-5,8-9H2,1-3H3,(H2,19,20,24)/t13-,14-,16+/m0/s1
InChIKeyRUYNUILUXKRJTM-OFQRWUPVSA-N
XLogP0.92
TPSA122.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.37
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [(2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-2-(fluoromethyl)-2-methoxy-3-propanoyloxybutyl] propanoate with MolForge

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Launch Full Analysis

Related Compounds

4-amino-1-[(1R,2R,3R)-1-fluoro-2-hydroxy-3-(hydroxymethyl)-3-methoxy-4-methylsulfanylbutyl]pyrimidin-2-one
CID 155070127
[(2S,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-1,3-dihydroxy-2-methoxybutan-2-yl] hypofluorite
CID 134366143
[[(2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxy-2-methoxybutoxy]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
CID 126723687
4-amino-1-(1-methoxy-2-methylsulfanylethyl)pyrimidin-2-one
CID 91162664
CID 144985274
CID 144985274
[(2R)-2-[(1R)-1-(4-amino-2-oxopyrimidin-1-yl)-2-fluoroethoxy]-2-[(S)-fluoro(2-methylpropanoyloxy)methyl]but-3-enyl] 2-methylpropanoate
CID 126723671
2-(4-amino-2-oxopyrimidin-1-yl)propanoic acid
CID 14216904
4-amino-1-[1-[(3R,4R)-4,5-dihydroxyhexan-3-yl]oxyethyl]pyrimidin-2-one
CID 71212015
4-amino-1-(5-hydroxy-4-methoxypentan-2-yl)pyrimidin-2-one
CID 134425665
4-amino-1-[(1R,2R,3S)-1,4-dihydroxy-3-methoxy-2-methylbutyl]pyrimidin-2-one
CID 129301976
4-amino-1-[1-[(2R)-1,3-dihydroxybutan-2-yl]oxyethyl]pyrimidin-2-one
CID 70991882
4-amino-1-[(1R,2R,3R)-2,4-dihydroxy-1,3-dimethoxybutyl]pyrimidin-2-one
CID 129301961

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-2-(fluoromethyl)-2-methoxy-3-propanoyloxybutyl] propanoate?
The IUPAC name of [(2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-2-(fluoromethyl)-2-methoxy-3-propanoyloxybutyl] propanoate (CID 126723771) is [(2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-2-(fluoromethyl)-2-methoxy-3-propanoyloxybutyl] propanoate.
What is the SMILES notation for [(2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-2-(fluoromethyl)-2-methoxy-3-propanoyloxybutyl] propanoate?
The canonical SMILES for [(2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-2-(fluoromethyl)-2-methoxy-3-propanoyloxybutyl] propanoate is CCC(=O)OC[C@@](CF)(OC)[C@@H](OC(=O)CC)[C@@H](F)n1ccc(N)nc1=O.
What is the InChIKey of [(2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-2-(fluoromethyl)-2-methoxy-3-propanoyloxybutyl] propanoate?
The InChIKey is RUYNUILUXKRJTM-OFQRWUPVSA-N. The full InChI is InChI=1S/C16H23F2N3O6/c1-4-11(22)26-9-16(8-17,25-3)13(27-12(23)5-2)14(18)21-7-6-10(19)20-15(21)24/h6-7,13-14H,4-5,8-9H2,1-3H3,(H2,19,20,24)/t13-,14-,16+/m0/s1.
What are the key properties of [(2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-2-(fluoromethyl)-2-methoxy-3-propanoyloxybutyl] propanoate?
[(2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-2-(fluoromethyl)-2-methoxy-3-propanoyloxybutyl] propanoate has a molecular weight of 391.37 g/mol, XLogP of 0.92, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-2-(fluoromethyl)-2-methoxy-3-propanoyloxybutyl] propanoate is sourced from PubChem (CID 126723771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).