4-amino-5-chloro-1-[(2S,3R,5S)-3-(18F)fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one

C9H11ClFN3O4 — CID 25241175

IUPAC4-amino-5-chloro-1-[(2S,3R,5S)-3-(18F)fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
SMILESNc1nc(=O)n([C@H]2O[C@@H](CO)C(O)[C@H]2[18F])cc1Cl
InChIInChI=1S/C9H11ClFN3O4/c10-3-1-14(9(17)13-7(3)12)8-5(11)6(16)4(2-15)18-8/h1,4-6,8,15-16H,2H2,(H2,12,13,17)/t4-,5+,6?,8-/m0/s1/i11-1
InChIKeyWHOLRWUBNKWAHT-NNXQYJGRSA-N
MW278.66 g/mol
LogP-0.93
Rot. Bonds2

About 4-amino-5-chloro-1-[(2S,3R,5S)-3-(18F)fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one

4-amino-5-chloro-1-[(2S,3R,5S)-3-(18F)fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one (PubChem CID 25241175) has the molecular formula C9H11ClFN3O4 and a molecular weight of 278.66 g/mol. Its IUPAC name is 4-amino-5-chloro-1-[(2S,3R,5S)-3-(18F)fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-5-chloro-1-[(2S,3R,5S)-3-(18F)fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
PubChem CID25241175
Molecular FormulaC9H11ClFN3O4
Molecular Weight278.66 g/mol
Exact Mass278.04
IUPAC Name4-amino-5-chloro-1-[(2S,3R,5S)-3-(18F)fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
SMILESNc1nc(=O)n([C@H]2O[C@@H](CO)C(O)[C@H]2[18F])cc1Cl
InChIInChI=1S/C9H11ClFN3O4/c10-3-1-14(9(17)13-7(3)12)8-5(11)6(16)4(2-15)18-8/h1,4-6,8,15-16H,2H2,(H2,12,13,17)/t4-,5+,6?,8-/m0/s1/i11-1
InChIKeyWHOLRWUBNKWAHT-NNXQYJGRSA-N
XLogP-0.93
TPSA110.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.66
LogP ≤ 5-0.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-amino-5-chloro-1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 14308792
4-amino-5-fluoro-1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 23317943
[2-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] thiohypofluorite
CID 143780327
4-amino-5-chloro-1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidin-2-one
CID 162660228
4-amino-5-ethynyl-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 514805
4-amino-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one
CID 66944209
4-amino-1-[(2R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 21117608
4-amino-5-but-1-enyl-1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 91349371
4-amino-5-chloro-1-[4-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 14632484
4-amino-1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidin-2-one
CID 14862335
4-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidin-2-one
CID 140676567
4-amino-1-[(2R,3R,4R,5R)-3-bromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one
CID 57309584

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-chloro-1-[(2S,3R,5S)-3-(18F)fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-5-chloro-1-[(2S,3R,5S)-3-(18F)fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one (CID 25241175) is 4-amino-5-chloro-1-[(2S,3R,5S)-3-(18F)fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-5-chloro-1-[(2S,3R,5S)-3-(18F)fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-5-chloro-1-[(2S,3R,5S)-3-(18F)fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one is Nc1nc(=O)n([C@H]2O[C@@H](CO)C(O)[C@H]2[18F])cc1Cl.
What is the InChIKey of 4-amino-5-chloro-1-[(2S,3R,5S)-3-(18F)fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The InChIKey is WHOLRWUBNKWAHT-NNXQYJGRSA-N. The full InChI is InChI=1S/C9H11ClFN3O4/c10-3-1-14(9(17)13-7(3)12)8-5(11)6(16)4(2-15)18-8/h1,4-6,8,15-16H,2H2,(H2,12,13,17)/t4-,5+,6?,8-/m0/s1/i11-1.
What are the key properties of 4-amino-5-chloro-1-[(2S,3R,5S)-3-(18F)fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
4-amino-5-chloro-1-[(2S,3R,5S)-3-(18F)fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one has a molecular weight of 278.66 g/mol, XLogP of -0.93, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-chloro-1-[(2S,3R,5S)-3-(18F)fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 25241175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).