4-amino-1-[(2R,3S,4R,5R)-2-benzoyl-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one

C16H15F2N3O6 — CID 70004236

IUPAC4-amino-1-[(2R,3S,4R,5R)-2-benzoyl-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one
SMILESNc1nc(=O)n([C@]2(C(=O)c3ccccc3)O[C@H](CO)[C@@H](O)[C@]2(O)F)cc1F
InChIInChI=1S/C16H15F2N3O6/c17-9-6-21(14(25)20-13(9)19)16(11(23)8-4-2-1-3-5-8)15(18,26)12(24)10(7-22)27-16/h1-6,10,12,22,24,26H,7H2,(H2,19,20,25)/t10-,12-,15-,16-/m1/s1
InChIKeyQYTAUEHTLHRZMS-QTDMDRALSA-N
MW383.31 g/mol
LogP-1.09
Rot. Bonds4

About 4-amino-1-[(2R,3S,4R,5R)-2-benzoyl-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one

4-amino-1-[(2R,3S,4R,5R)-2-benzoyl-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one (PubChem CID 70004236) has the molecular formula C16H15F2N3O6 and a molecular weight of 383.31 g/mol. Its IUPAC name is 4-amino-1-[(2R,3S,4R,5R)-2-benzoyl-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2R,3S,4R,5R)-2-benzoyl-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one
PubChem CID70004236
Molecular FormulaC16H15F2N3O6
Molecular Weight383.31 g/mol
Exact Mass383.09
IUPAC Name4-amino-1-[(2R,3S,4R,5R)-2-benzoyl-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one
SMILESNc1nc(=O)n([C@]2(C(=O)c3ccccc3)O[C@H](CO)[C@@H](O)[C@]2(O)F)cc1F
InChIInChI=1S/C16H15F2N3O6/c17-9-6-21(14(25)20-13(9)19)16(11(23)8-4-2-1-3-5-8)15(18,26)12(24)10(7-22)27-16/h1-6,10,12,22,24,26H,7H2,(H2,19,20,25)/t10-,12-,15-,16-/m1/s1
InChIKeyQYTAUEHTLHRZMS-QTDMDRALSA-N
XLogP-1.09
TPSA147.90 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.31
LogP ≤ 5-1.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 4-amino-1-[(2R,3S,4R,5R)-2-benzoyl-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one with MolForge

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Related Compounds

4-amino-1-[(2S,3R,4S,5R)-2-benzoyl-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoropyrimidin-2-one
CID 66643426
1-[(2S,3R,4S,5R)-2-acetyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-amino-5-fluoropyrimidin-2-one
CID 69227302
4-amino-5-fluoro-1-[(2S,5S)-2-(2-fluorobenzoyl)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 69103791
4-amino-1-[(2S,3R,4S,5R)-2-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one
CID 141164748
[(2R,3S,4R,5R)-2,3-difluoro-2,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]-phenylmethanone
CID 141214433
4-amino-1-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2,3-bis(pyridine-3-carbonyl)oxolan-2-yl]pyrimidin-2-one
CID 67895065
4-amino-5-fluoro-1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-(methylamino)oxolan-2-yl]pyrimidin-2-one
CID 69036348
4-amino-1-[(2S,3R,4S,5R)-4-amino-2-benzoyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 67027078
[(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-2-benzoyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl] thiohypofluorite
CID 87855304
4-amino-1-[(2R,3S,4R,5R)-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]pyrimidin-2-one
CID 154134137
4-amino-5-fluoro-1-[(3S,4R,5R)-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]pyrimidin-2-one
CID 170390515
N-[3-[4-amino-1-[(2S,4S,5R)-2-benzoyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]-2-methylpropyl]-2,2,2-trifluoroacetamide
CID 88673825

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,3S,4R,5R)-2-benzoyl-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one?
The IUPAC name of 4-amino-1-[(2R,3S,4R,5R)-2-benzoyl-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one (CID 70004236) is 4-amino-1-[(2R,3S,4R,5R)-2-benzoyl-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(2R,3S,4R,5R)-2-benzoyl-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(2R,3S,4R,5R)-2-benzoyl-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one is Nc1nc(=O)n([C@]2(C(=O)c3ccccc3)O[C@H](CO)[C@@H](O)[C@]2(O)F)cc1F.
What is the InChIKey of 4-amino-1-[(2R,3S,4R,5R)-2-benzoyl-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one?
The InChIKey is QYTAUEHTLHRZMS-QTDMDRALSA-N. The full InChI is InChI=1S/C16H15F2N3O6/c17-9-6-21(14(25)20-13(9)19)16(11(23)8-4-2-1-3-5-8)15(18,26)12(24)10(7-22)27-16/h1-6,10,12,22,24,26H,7H2,(H2,19,20,25)/t10-,12-,15-,16-/m1/s1.
What are the key properties of 4-amino-1-[(2R,3S,4R,5R)-2-benzoyl-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one?
4-amino-1-[(2R,3S,4R,5R)-2-benzoyl-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one has a molecular weight of 383.31 g/mol, XLogP of -1.09, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,3S,4R,5R)-2-benzoyl-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one is sourced from PubChem (CID 70004236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).