1-[(2R,3S,4S,5R)-3-(difluoromethyl)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one;1-[(2R,3S,4S,5R)-5-ethynyl-3-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one;1-[(2R,3S,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methylidenepyrimidin-4-one;1-[(2R,3S,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one

C52H58F6N8O16 — CID 159982683

IUPAC1-[(2R,3S,4S,5R)-3-(difluoromethyl)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one;1-[(2R,3S,4S,5R)-5-ethynyl-3-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one;1-[(2R,3S,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methylidenepyrimidin-4-one;1-[(2R,3S,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one
SMILESC#C[C@]1(CO)O[C@@H](N2C=CC(=O)NC2=C)[C@@H](C(F)(F)F)[C@@H]1O.C#C[C@]1(CO)O[C@@H](N2C=CC(=O)NC2=C)[C@@H](C(F)F)[C@@H]1O.C#C[C@]1(CO)O[C@@H](N2C=CC(=O)NC2=C)[C@@H](C)[C@@H]1O.C#C[C@]1(CO)O[C@@H](N2C=CC(=O)NC2=C)[C@@H](CF)[C@@H]1O
InChIInChI=1S/C13H13F3N2O4.C13H14F2N2O4.C13H15FN2O4.C13H16N2O4/c1-3-12(6-19)10(21)9(13(14,15)16)11(22-12)18-5-4-8(20)17-7(18)2;1-3-13(6-18)10(20)9(11(14)15)12(21-13)17-5-4-8(19)16-7(17)2;1-3-13(7-17)11(19)9(6-14)12(20-13)16-5-4-10(18)15-8(16)2;1-4-13(7-16)11(18)8(2)12(19-13)15-6-5-10(17)14-9(15)3/h1,4-5,9-11,19,21H,2,6H2,(H,17,20);1,4-5,9-12,18,20H,2,6H2,(H,16,19);1,4-5,9,11-12,17,19H,2,6-7H2,(H,15,18);1,5-6,8,11-12,16,18H,3,7H2,2H3,(H,14,17)/t9-,10-,11+,12+;9-,10+,12-,13-;9-,11-,12+,13+;8-,11-,12+,13+/m0100/s1
InChIKeyOFYWPHODDGYUDC-CQGLQKFJSA-N
MW1165.06 g/mol
LogP-2.78
Rot. Bonds10

About 1-[(2R,3S,4S,5R)-3-(difluoromethyl)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one;1-[(2R,3S,4S,5R)-5-ethynyl-3-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one;1-[(2R,3S,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methylidenepyrimidin-4-one;1-[(2R,3S,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one

1-[(2R,3S,4S,5R)-3-(difluoromethyl)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one;1-[(2R,3S,4S,5R)-5-ethynyl-3-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one;1-[(2R,3S,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methylidenepyrimidin-4-one;1-[(2R,3S,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one (PubChem CID 159982683) has the molecular formula C52H58F6N8O16 and a molecular weight of 1165.06 g/mol. Its IUPAC name is 1-[(2R,3S,4S,5R)-3-(difluoromethyl)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one;1-[(2R,3S,4S,5R)-5-ethynyl-3-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one;1-[(2R,3S,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methylidenepyrimidin-4-one;1-[(2R,3S,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-[(2R,3S,4S,5R)-3-(difluoromethyl)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one;1-[(2R,3S,4S,5R)-5-ethynyl-3-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one;1-[(2R,3S,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methylidenepyrimidin-4-one;1-[(2R,3S,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one
PubChem CID159982683
Molecular FormulaC52H58F6N8O16
Molecular Weight1165.06 g/mol
Exact Mass1164.39
IUPAC Name1-[(2R,3S,4S,5R)-3-(difluoromethyl)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one;1-[(2R,3S,4S,5R)-5-ethynyl-3-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one;1-[(2R,3S,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methylidenepyrimidin-4-one;1-[(2R,3S,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one
SMILESC#C[C@]1(CO)O[C@@H](N2C=CC(=O)NC2=C)[C@@H](C(F)(F)F)[C@@H]1O.C#C[C@]1(CO)O[C@@H](N2C=CC(=O)NC2=C)[C@@H](C(F)F)[C@@H]1O.C#C[C@]1(CO)O[C@@H](N2C=CC(=O)NC2=C)[C@@H](C)[C@@H]1O.C#C[C@]1(CO)O[C@@H](N2C=CC(=O)NC2=C)[C@@H](CF)[C@@H]1O
InChIInChI=1S/C13H13F3N2O4.C13H14F2N2O4.C13H15FN2O4.C13H16N2O4/c1-3-12(6-19)10(21)9(13(14,15)16)11(22-12)18-5-4-8(20)17-7(18)2;1-3-13(6-18)10(20)9(11(14)15)12(21-13)17-5-4-8(19)16-7(17)2;1-3-13(7-17)11(19)9(6-14)12(20-13)16-5-4-10(18)15-8(16)2;1-4-13(7-16)11(18)8(2)12(19-13)15-6-5-10(17)14-9(15)3/h1,4-5,9-11,19,21H,2,6H2,(H,17,20);1,4-5,9-12,18,20H,2,6H2,(H,16,19);1,4-5,9,11-12,17,19H,2,6-7H2,(H,15,18);1,5-6,8,11-12,16,18H,3,7H2,2H3,(H,14,17)/t9-,10-,11+,12+;9-,10+,12-,13-;9-,11-,12+,13+;8-,11-,12+,13+/m0100/s1
InChIKeyOFYWPHODDGYUDC-CQGLQKFJSA-N
XLogP-2.78
TPSA328.12 Ų
H-Bond Donors12
H-Bond Acceptors20
Rotatable Bonds10
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001165.06
LogP ≤ 5-2.78
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 1-[(2R,3S,4S,5R)-3-(difluoromethyl)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one;1-[(2R,3S,4S,5R)-5-ethynyl-3-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one;1-[(2R,3S,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methylidenepyrimidin-4-one;1-[(2R,3S,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one with MolForge

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Related Compounds

(2R,3S,4S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-(difluoromethyl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol;(2R,3S,4S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-ethynyl-4-(fluoromethyl)-2-(hydroxymethyl)oxolan-3-ol;(2R,3S,4S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-ethynyl-2-(hydroxymethyl)-4-(trifluoromethyl)oxolan-3-ol
CID 159104674
1-[(2R,3R,4S,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one
CID 158614342
1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-propan-2-yloxolan-2-yl]-2-methylidenepyrimidin-4-one
CID 121430158
1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]-2-methylidenepyrimidin-4-one
CID 122488489
1-[(2R,3R,4S,5S)-3-ethynyl-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one
CID 90251384
2-[(2R,4R,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylidene-1,2,4-triazin-5-one
CID 175625930
4-amino-1-[(2R,3S,4S,5R)-3-(difluoromethyl)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;4-amino-1-[(2R,3S,4S,5R)-5-ethynyl-3-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;4-amino-1-[(2R,3S,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one;[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethenyl-3-hydroxy-2-(hydroxymethyl)oxolan-2-yl]imino-iminoazanium;[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethyl-3-hydroxy-2-(hydroxymethyl)oxolan-2-yl]imino-iminoazanium
CID 158021565
[[(2R,3S,5R)-2-ethynyl-4-fluoro-3-hydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 165157389
1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one
CID 159440392
1-[5-(hydroxymethyl)-4-methoxy-3-methyloxolan-2-yl]-2-methylidenepyrimidin-4-one
CID 123814286
1-[5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methylidenepyrimidin-4-one
CID 123624126
9-[(2R,3S,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-1H-purin-6-one
CID 135912012

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S,4S,5R)-3-(difluoromethyl)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one;1-[(2R,3S,4S,5R)-5-ethynyl-3-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one;1-[(2R,3S,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methylidenepyrimidin-4-one;1-[(2R,3S,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one?
The IUPAC name of 1-[(2R,3S,4S,5R)-3-(difluoromethyl)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one;1-[(2R,3S,4S,5R)-5-ethynyl-3-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one;1-[(2R,3S,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methylidenepyrimidin-4-one;1-[(2R,3S,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one (CID 159982683) is 1-[(2R,3S,4S,5R)-3-(difluoromethyl)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one;1-[(2R,3S,4S,5R)-5-ethynyl-3-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one;1-[(2R,3S,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methylidenepyrimidin-4-one;1-[(2R,3S,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one.
What is the SMILES notation for 1-[(2R,3S,4S,5R)-3-(difluoromethyl)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one;1-[(2R,3S,4S,5R)-5-ethynyl-3-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one;1-[(2R,3S,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methylidenepyrimidin-4-one;1-[(2R,3S,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one?
The canonical SMILES for 1-[(2R,3S,4S,5R)-3-(difluoromethyl)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one;1-[(2R,3S,4S,5R)-5-ethynyl-3-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one;1-[(2R,3S,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methylidenepyrimidin-4-one;1-[(2R,3S,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one is C#C[C@]1(CO)O[C@@H](N2C=CC(=O)NC2=C)[C@@H](C(F)(F)F)[C@@H]1O.C#C[C@]1(CO)O[C@@H](N2C=CC(=O)NC2=C)[C@@H](C(F)F)[C@@H]1O.C#C[C@]1(CO)O[C@@H](N2C=CC(=O)NC2=C)[C@@H](C)[C@@H]1O.C#C[C@]1(CO)O[C@@H](N2C=CC(=O)NC2=C)[C@@H](CF)[C@@H]1O.
What is the InChIKey of 1-[(2R,3S,4S,5R)-3-(difluoromethyl)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one;1-[(2R,3S,4S,5R)-5-ethynyl-3-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one;1-[(2R,3S,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methylidenepyrimidin-4-one;1-[(2R,3S,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one?
The InChIKey is OFYWPHODDGYUDC-CQGLQKFJSA-N. The full InChI is InChI=1S/C13H13F3N2O4.C13H14F2N2O4.C13H15FN2O4.C13H16N2O4/c1-3-12(6-19)10(21)9(13(14,15)16)11(22-12)18-5-4-8(20)17-7(18)2;1-3-13(6-18)10(20)9(11(14)15)12(21-13)17-5-4-8(19)16-7(17)2;1-3-13(7-17)11(19)9(6-14)12(20-13)16-5-4-10(18)15-8(16)2;1-4-13(7-16)11(18)8(2)12(19-13)15-6-5-10(17)14-9(15)3/h1,4-5,9-11,19,21H,2,6H2,(H,17,20);1,4-5,9-12,18,20H,2,6H2,(H,16,19);1,4-5,9,11-12,17,19H,2,6-7H2,(H,15,18);1,5-6,8,11-12,16,18H,3,7H2,2H3,(H,14,17)/t9-,10-,11+,12+;9-,10+,12-,13-;9-,11-,12+,13+;8-,11-,12+,13+/m0100/s1.
What are the key properties of 1-[(2R,3S,4S,5R)-3-(difluoromethyl)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one;1-[(2R,3S,4S,5R)-5-ethynyl-3-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one;1-[(2R,3S,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methylidenepyrimidin-4-one;1-[(2R,3S,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one?
1-[(2R,3S,4S,5R)-3-(difluoromethyl)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one;1-[(2R,3S,4S,5R)-5-ethynyl-3-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one;1-[(2R,3S,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methylidenepyrimidin-4-one;1-[(2R,3S,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one has a molecular weight of 1165.06 g/mol, XLogP of -2.78, 10 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S,4S,5R)-3-(difluoromethyl)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one;1-[(2R,3S,4S,5R)-5-ethynyl-3-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one;1-[(2R,3S,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methylidenepyrimidin-4-one;1-[(2R,3S,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one is sourced from PubChem (CID 159982683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).