5-amino-2-[(2R,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-1,2,4-triazin-3-one

C11H13FN4O4 — CID 145393404

IUPAC5-amino-2-[(2R,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-1,2,4-triazin-3-one
SMILESC#CC1(F)C(O)[C@@H]([C@H](C)O)O[C@H]1n1ncc(N)nc1=O
InChIInChI=1S/C11H13FN4O4/c1-3-11(12)8(18)7(5(2)17)20-9(11)16-10(19)15-6(13)4-14-16/h1,4-5,7-9,17-18H,2H3,(H2,13,15,19)/t5-,7+,8?,9+,11?/m0/s1
InChIKeyHKNWNPONRDZTQY-OJTBLQCCSA-N
MW284.25 g/mol
LogP-1.80
Rot. Bonds2

About 5-amino-2-[(2R,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-1,2,4-triazin-3-one

5-amino-2-[(2R,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-1,2,4-triazin-3-one (PubChem CID 145393404) has the molecular formula C11H13FN4O4 and a molecular weight of 284.25 g/mol. Its IUPAC name is 5-amino-2-[(2R,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-1,2,4-triazin-3-one.

Molecular Properties

Compound Name5-amino-2-[(2R,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-1,2,4-triazin-3-one
PubChem CID145393404
Molecular FormulaC11H13FN4O4
Molecular Weight284.25 g/mol
Exact Mass284.09
IUPAC Name5-amino-2-[(2R,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-1,2,4-triazin-3-one
SMILESC#CC1(F)C(O)[C@@H]([C@H](C)O)O[C@H]1n1ncc(N)nc1=O
InChIInChI=1S/C11H13FN4O4/c1-3-11(12)8(18)7(5(2)17)20-9(11)16-10(19)15-6(13)4-14-16/h1,4-5,7-9,17-18H,2H3,(H2,13,15,19)/t5-,7+,8?,9+,11?/m0/s1
InChIKeyHKNWNPONRDZTQY-OJTBLQCCSA-N
XLogP-1.80
TPSA123.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.25
LogP ≤ 5-1.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-amino-2-[(2R,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-1,2,4-triazin-3-one with MolForge

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Related Compounds

(2R,5R)-5-(2-aminopurin-9-yl)-4-ethynyl-4-fluoro-2-[(1S)-1-hydroxyethyl]oxolan-3-ol
CID 145393388
1-[(2R,3R,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-1,3,5-triazine-2,4-dione
CID 167374815
2-[(2R,3R,5R)-3-(2-chloroethynyl)-3-fluoro-4-hydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-1,2,4-triazine-3,5-dione
CID 167374890
4-amino-1-[(2R,5R)-3-amino-3-ethynyl-4-hydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]pyrimidin-2-one
CID 145393136
4-amino-1-[(2R,4S,5R)-3-ethynyl-3,4-dihydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]-5-fluoropyrimidin-2-one;4-amino-1-[(2R,4S,5R)-3-ethynyl-3,4-dihydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-5-fluoropyrimidin-2-one;4-amino-1-[(2R,4S,5R)-3-ethynyl-3,4-dihydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]-6-methylpyrimidin-2-one;4-amino-1-[(2R,4S,5R)-3-ethynyl-3,4-dihydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-6-methylpyrimidin-2-one;4-amino-1-[(2R,4S,5R)-3-ethynyl-3,4-dihydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]-1,3,5-triazin-2-one;5-amino-2-[(2R,4S,5R)-3-ethynyl-3,4-dihydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]-1,2,4-triazin-3-one;5-amino-2-[(2R,4S,5R)-3-ethynyl-3,4-dihydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-1,2,4-triazin-3-one
CID 160712724
6-amino-3-[(2R,4S,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-5-fluoro-1,6-dihydropyrimidin-2-one
CID 145393166
4-amino-1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(1-hydroxyethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
CID 59504127
4-amino-1-[3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methylpyrimidin-2-one
CID 145393205
[[(1R)-1-[(2S,4R,5R)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-4-chloro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 130425896
5-amino-2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-1,2,4-triazin-3-one
CID 174224301
4-amino-1-[(4S)-3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 145393470
propan-2-yl (2S)-3-[[[(2R,3S,5R)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate
CID 161217889

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[(2R,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-1,2,4-triazin-3-one?
The IUPAC name of 5-amino-2-[(2R,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-1,2,4-triazin-3-one (CID 145393404) is 5-amino-2-[(2R,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-1,2,4-triazin-3-one.
What is the SMILES notation for 5-amino-2-[(2R,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-1,2,4-triazin-3-one?
The canonical SMILES for 5-amino-2-[(2R,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-1,2,4-triazin-3-one is C#CC1(F)C(O)[C@@H]([C@H](C)O)O[C@H]1n1ncc(N)nc1=O.
What is the InChIKey of 5-amino-2-[(2R,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-1,2,4-triazin-3-one?
The InChIKey is HKNWNPONRDZTQY-OJTBLQCCSA-N. The full InChI is InChI=1S/C11H13FN4O4/c1-3-11(12)8(18)7(5(2)17)20-9(11)16-10(19)15-6(13)4-14-16/h1,4-5,7-9,17-18H,2H3,(H2,13,15,19)/t5-,7+,8?,9+,11?/m0/s1.
What are the key properties of 5-amino-2-[(2R,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-1,2,4-triazin-3-one?
5-amino-2-[(2R,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-1,2,4-triazin-3-one has a molecular weight of 284.25 g/mol, XLogP of -1.80, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[(2R,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-1,2,4-triazin-3-one is sourced from PubChem (CID 145393404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).