6-amino-1H-pyrimidin-2-one;butanoic acid;(2S)-2-fluoro-2,3,4,5-tetrahydroxypentanoyl fluoride

C13H21F2N3O8 — CID 175348395

IUPAC6-amino-1H-pyrimidin-2-one;butanoic acid;(2S)-2-fluoro-2,3,4,5-tetrahydroxypentanoyl fluoride
SMILESCCCC(=O)O.Nc1ccnc(=O)[nH]1.O=C(F)[C@@](O)(F)C(O)C(O)CO
InChIInChI=1S/C5H8F2O5.C4H5N3O.C4H8O2/c6-4(11)5(7,12)3(10)2(9)1-8;5-3-1-2-6-4(8)7-3;1-2-3-4(5)6/h2-3,8-10,12H,1H2;1-2H,(H3,5,6,7,8);2-3H2,1H3,(H,5,6)/t2?,3?,5-;;/m1../s1
InChIKeyRIMAZYFUYKRQEE-LGNSZICFSA-N
MW385.32 g/mol
LogP-1.92
Rot. Bonds6

About 6-amino-1H-pyrimidin-2-one;butanoic acid;(2S)-2-fluoro-2,3,4,5-tetrahydroxypentanoyl fluoride

6-amino-1H-pyrimidin-2-one;butanoic acid;(2S)-2-fluoro-2,3,4,5-tetrahydroxypentanoyl fluoride (PubChem CID 175348395) has the molecular formula C13H21F2N3O8 and a molecular weight of 385.32 g/mol. Its IUPAC name is 6-amino-1H-pyrimidin-2-one;butanoic acid;(2S)-2-fluoro-2,3,4,5-tetrahydroxypentanoyl fluoride.

Molecular Properties

Compound Name6-amino-1H-pyrimidin-2-one;butanoic acid;(2S)-2-fluoro-2,3,4,5-tetrahydroxypentanoyl fluoride
PubChem CID175348395
Molecular FormulaC13H21F2N3O8
Molecular Weight385.32 g/mol
Exact Mass385.13
IUPAC Name6-amino-1H-pyrimidin-2-one;butanoic acid;(2S)-2-fluoro-2,3,4,5-tetrahydroxypentanoyl fluoride
SMILESCCCC(=O)O.Nc1ccnc(=O)[nH]1.O=C(F)[C@@](O)(F)C(O)C(O)CO
InChIInChI=1S/C5H8F2O5.C4H5N3O.C4H8O2/c6-4(11)5(7,12)3(10)2(9)1-8;5-3-1-2-6-4(8)7-3;1-2-3-4(5)6/h2-3,8-10,12H,1H2;1-2H,(H3,5,6,7,8);2-3H2,1H3,(H,5,6)/t2?,3?,5-;;/m1../s1
InChIKeyRIMAZYFUYKRQEE-LGNSZICFSA-N
XLogP-1.92
TPSA207.06 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.32
LogP ≤ 5-1.92
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

Analyze 6-amino-1H-pyrimidin-2-one;butanoic acid;(2S)-2-fluoro-2,3,4,5-tetrahydroxypentanoyl fluoride with MolForge

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Related Compounds

6-amino-1H-pyrimidin-2-one;2,2,2-trifluoroacetic acid
CID 70576764
6-amino-1H-pyrimidin-2-one;carbamic acid
CID 67723788
CID 175849131
CID 175849131
butanoic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 122613100
6-amino-1H-pyrimidin-2-one;diphosphono hydrogen phosphate;3,4,5-trihydroxypentanal
CID 174839766
butanoic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 157169982
butanoic acid;(2R,4S)-pentane-1,2,3,4,5-pentol
CID 87746367
butanoic acid;1-phenylpropane-1,2,3-triol
CID 174886420
6-amino-1H-pyrimidin-2-one;1-fluorocyclopentene
CID 175030316
(6R)-6-bromo-5,6,7,8,9-pentahydroxynonan-4-one
CID 175187941
6-amino-5-methyl-1H-pyrimidin-2-one;6-amino-1H-pyrimidin-2-one;hydrate
CID 175300459
butanoic acid;zirconium
CID 87090666

Frequently Asked Questions

What is the IUPAC name of 6-amino-1H-pyrimidin-2-one;butanoic acid;(2S)-2-fluoro-2,3,4,5-tetrahydroxypentanoyl fluoride?
The IUPAC name of 6-amino-1H-pyrimidin-2-one;butanoic acid;(2S)-2-fluoro-2,3,4,5-tetrahydroxypentanoyl fluoride (CID 175348395) is 6-amino-1H-pyrimidin-2-one;butanoic acid;(2S)-2-fluoro-2,3,4,5-tetrahydroxypentanoyl fluoride.
What is the SMILES notation for 6-amino-1H-pyrimidin-2-one;butanoic acid;(2S)-2-fluoro-2,3,4,5-tetrahydroxypentanoyl fluoride?
The canonical SMILES for 6-amino-1H-pyrimidin-2-one;butanoic acid;(2S)-2-fluoro-2,3,4,5-tetrahydroxypentanoyl fluoride is CCCC(=O)O.Nc1ccnc(=O)[nH]1.O=C(F)[C@@](O)(F)C(O)C(O)CO.
What is the InChIKey of 6-amino-1H-pyrimidin-2-one;butanoic acid;(2S)-2-fluoro-2,3,4,5-tetrahydroxypentanoyl fluoride?
The InChIKey is RIMAZYFUYKRQEE-LGNSZICFSA-N. The full InChI is InChI=1S/C5H8F2O5.C4H5N3O.C4H8O2/c6-4(11)5(7,12)3(10)2(9)1-8;5-3-1-2-6-4(8)7-3;1-2-3-4(5)6/h2-3,8-10,12H,1H2;1-2H,(H3,5,6,7,8);2-3H2,1H3,(H,5,6)/t2?,3?,5-;;/m1../s1.
What are the key properties of 6-amino-1H-pyrimidin-2-one;butanoic acid;(2S)-2-fluoro-2,3,4,5-tetrahydroxypentanoyl fluoride?
6-amino-1H-pyrimidin-2-one;butanoic acid;(2S)-2-fluoro-2,3,4,5-tetrahydroxypentanoyl fluoride has a molecular weight of 385.32 g/mol, XLogP of -1.92, 6 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1H-pyrimidin-2-one;butanoic acid;(2S)-2-fluoro-2,3,4,5-tetrahydroxypentanoyl fluoride is sourced from PubChem (CID 175348395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).