1-[(2R,3R,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-1,3,5-triazine-2,4-dione

C11H12FN3O5 — CID 167374815

IUPAC1-[(2R,3R,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-1,3,5-triazine-2,4-dione
SMILESC#C[C@@]1(F)C(O)[C@@H]([C@H](C)O)O[C@H]1n1cnc(=O)[nH]c1=O
InChIInChI=1S/C11H12FN3O5/c1-3-11(12)7(17)6(5(2)16)20-8(11)15-4-13-9(18)14-10(15)19/h1,4-8,16-17H,2H3,(H,14,18,19)/t5-,6+,7?,8+,11+/m0/s1
InChIKeyFPUOBXDLNGATIG-MEWOPBGUSA-N
MW285.23 g/mol
LogP-2.09
Rot. Bonds2

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

1-[(2R,3R,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-1,3,5-triazine-2,4-dione (PubChem CID 167374815) has the molecular formula C11H12FN3O5 and a molecular weight of 285.23 g/mol. Its IUPAC name is 1-[(2R,3R,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-1,3,5-triazine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3R,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-1,3,5-triazine-2,4-dione
PubChem CID167374815
Molecular FormulaC11H12FN3O5
Molecular Weight285.23 g/mol
Exact Mass285.08
IUPAC Name1-[(2R,3R,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-1,3,5-triazine-2,4-dione
SMILESC#C[C@@]1(F)C(O)[C@@H]([C@H](C)O)O[C@H]1n1cnc(=O)[nH]c1=O
InChIInChI=1S/C11H12FN3O5/c1-3-11(12)7(17)6(5(2)16)20-8(11)15-4-13-9(18)14-10(15)19/h1,4-8,16-17H,2H3,(H,14,18,19)/t5-,6+,7?,8+,11+/m0/s1
InChIKeyFPUOBXDLNGATIG-MEWOPBGUSA-N
XLogP-2.09
TPSA117.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.23
LogP ≤ 5-2.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

1-[(2R,3R,5R)-3-amino-3-(2-chloroethynyl)-4-hydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-1,3,5-triazine-2,4-dione
CID 167374926
(2R,5R)-5-(2-aminopurin-9-yl)-4-ethynyl-4-fluoro-2-[(1S)-1-hydroxyethyl]oxolan-3-ol
CID 145393388
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
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
5-fluoro-1-[(2R,3R,5R)-3-fluoro-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 167374871
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
1-[(2R,3R,5R)-3-amino-3-(2-chloroethynyl)-4-hydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 167374947
1-[(2R,3R,5R)-3-amino-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 167374885
4-amino-1-[(2R,5R)-3-amino-3-ethynyl-4-hydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]pyrimidin-2-one
CID 145393136
2-amino-9-[(4S)-3-chloro-3-(2-chloroethynyl)-4-hydroxy-5-(1-hydroxyethyl)oxolan-2-yl]-1H-purin-6-one
CID 145393294
6-[[(3R,4R,5R)-3-fluoro-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]amino]-1H-pyrimidin-2-one
CID 54295170
9-[(2R,4S,5R)-3-(3-fluoroprop-1-ynyl)-3,4-dihydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]-2-methyl-3H-purine-6-thione
CID 163487574

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-1,3,5-triazine-2,4-dione?
The IUPAC name of 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) is 1-[(2R,3R,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-1,3,5-triazine-2,4-dione.
What is the SMILES notation for 1-[(2R,3R,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-1,3,5-triazine-2,4-dione?
The canonical SMILES for 1-[(2R,3R,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-1,3,5-triazine-2,4-dione is C#C[C@@]1(F)C(O)[C@@H]([C@H](C)O)O[C@H]1n1cnc(=O)[nH]c1=O.
What is the InChIKey of 1-[(2R,3R,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-1,3,5-triazine-2,4-dione?
The InChIKey is FPUOBXDLNGATIG-MEWOPBGUSA-N. The full InChI is InChI=1S/C11H12FN3O5/c1-3-11(12)7(17)6(5(2)16)20-8(11)15-4-13-9(18)14-10(15)19/h1,4-8,16-17H,2H3,(H,14,18,19)/t5-,6+,7?,8+,11+/m0/s1.
What are the key properties of 1-[(2R,3R,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-1,3,5-triazine-2,4-dione?
1-[(2R,3R,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-1,3,5-triazine-2,4-dione has a molecular weight of 285.23 g/mol, XLogP of -2.09, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-1,3,5-triazine-2,4-dione is sourced from PubChem (CID 167374815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).