6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(pyridine-3-carbonyl)-1H-pyrimidin-2-one;2,2,2-trifluoroacetic acid

C17H19F3N4O8 — CID 158538378

IUPAC6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(pyridine-3-carbonyl)-1H-pyrimidin-2-one;2,2,2-trifluoroacetic acid
SMILESNC1(C(=O)c2cccnc2)C=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)N1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H18N4O6.C2HF3O2/c16-15(12(23)8-2-1-4-17-6-8)3-5-19(14(24)18-15)13-11(22)10(21)9(7-20)25-13;3-2(4,5)1(6)7/h1-6,9-11,13,20-22H,7,16H2,(H,18,24);(H,6,7)/t9-,10-,11-,13-,15?;/m1./s1
InChIKeyHOFHHUBWMGXONF-KTHWHTGVSA-N
MW464.35 g/mol
LogP-1.47
Rot. Bonds4

About 6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(pyridine-3-carbonyl)-1H-pyrimidin-2-one;2,2,2-trifluoroacetic acid

6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(pyridine-3-carbonyl)-1H-pyrimidin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 158538378) has the molecular formula C17H19F3N4O8 and a molecular weight of 464.35 g/mol. Its IUPAC name is 6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(pyridine-3-carbonyl)-1H-pyrimidin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(pyridine-3-carbonyl)-1H-pyrimidin-2-one;2,2,2-trifluoroacetic acid
PubChem CID158538378
Molecular FormulaC17H19F3N4O8
Molecular Weight464.35 g/mol
Exact Mass464.12
IUPAC Name6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(pyridine-3-carbonyl)-1H-pyrimidin-2-one;2,2,2-trifluoroacetic acid
SMILESNC1(C(=O)c2cccnc2)C=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)N1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H18N4O6.C2HF3O2/c16-15(12(23)8-2-1-4-17-6-8)3-5-19(14(24)18-15)13-11(22)10(21)9(7-20)25-13;3-2(4,5)1(6)7/h1-6,9-11,13,20-22H,7,16H2,(H,18,24);(H,6,7)/t9-,10-,11-,13-,15?;/m1./s1
InChIKeyHOFHHUBWMGXONF-KTHWHTGVSA-N
XLogP-1.47
TPSA195.54 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.35
LogP ≤ 5-1.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze 6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(pyridine-3-carbonyl)-1H-pyrimidin-2-one;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

6-amino-6-(3,5-dichlorobenzoyl)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidin-2-one
CID 152770420
6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2-phenylacetyl)-1H-pyrimidin-2-one
CID 154342088
6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2-nitrobenzoyl)-1H-pyrimidin-2-one
CID 152770100
2-methoxyethyl 6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1H-pyrimidine-6-carboxylate
CID 152770020
hexyl 6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1H-pyrimidine-6-carboxylate
CID 152780389
6-amino-6-benzoyl-3-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidin-2-one
CID 67833907
6-amino-6-(3-chlorobenzoyl)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-1H-pyrimidin-2-one
CID 162240222
[[6-amino-6-benzoyl-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1H-pyrimidin-5-yl]oxy-phosphonomethyl]phosphonic acid
CID 172735472
acetic acid;(3R,4S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol;pyridine-3-carboxamide;hydrochloride
CID 174057949
pyridin-3-yl-[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]methanone
CID 23266058
ethyl pyridine-3-carboxylate;(3R,4S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol
CID 66705749
N'-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridine-3-carbohydrazide
CID 7378080

Frequently Asked Questions

What is the IUPAC name of 6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(pyridine-3-carbonyl)-1H-pyrimidin-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(pyridine-3-carbonyl)-1H-pyrimidin-2-one;2,2,2-trifluoroacetic acid (CID 158538378) is 6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(pyridine-3-carbonyl)-1H-pyrimidin-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(pyridine-3-carbonyl)-1H-pyrimidin-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(pyridine-3-carbonyl)-1H-pyrimidin-2-one;2,2,2-trifluoroacetic acid is NC1(C(=O)c2cccnc2)C=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)N1.O=C(O)C(F)(F)F.
What is the InChIKey of 6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(pyridine-3-carbonyl)-1H-pyrimidin-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is HOFHHUBWMGXONF-KTHWHTGVSA-N. The full InChI is InChI=1S/C15H18N4O6.C2HF3O2/c16-15(12(23)8-2-1-4-17-6-8)3-5-19(14(24)18-15)13-11(22)10(21)9(7-20)25-13;3-2(4,5)1(6)7/h1-6,9-11,13,20-22H,7,16H2,(H,18,24);(H,6,7)/t9-,10-,11-,13-,15?;/m1./s1.
What are the key properties of 6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(pyridine-3-carbonyl)-1H-pyrimidin-2-one;2,2,2-trifluoroacetic acid?
6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(pyridine-3-carbonyl)-1H-pyrimidin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 464.35 g/mol, XLogP of -1.47, 4 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(pyridine-3-carbonyl)-1H-pyrimidin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158538378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).