(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

C39H45F6N9O9 — CID 159104674

About (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

(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 (PubChem CID 159104674) has the molecular formula C39H45F6N9O9 and a molecular weight of 897.83 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 159104674
• Molecular Formula: C39H45F6N9O9
• Molecular Weight: 897.83 g/mol
• Exact Mass: 897.32
• IUPAC Name: (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
• SMILES: C#C[C@]1(CO)O[C@@H](N2C=CC(N)=NC2=C)[C@@H](C(F)(F)F)[C@@H]1O.C#C[C@]1(CO)O[C@@H](N2C=CC(N)=NC2=C)[C@@H](C(F)F)[C@@H]1O.C#C[C@]1(CO)O[C@@H](N2C=CC(N)=NC2=C)[C@@H](CF)[C@@H]1O
• InChI: InChI=1S/C13H14F3N3O3.C13H15F2N3O3.C13H16FN3O3/c1-3-12(6-20)10(21)9(13(14,15)16)11(22-12)19-5-4-8(17)18-7(19)2;1-3-13(6-19)10(20)9(11(14)15)12(21-13)18-5-4-8(16)17-7(18)2;1-3-13(7-18)11(19)9(6-14)12(20-13)17-5-4-10(15)16-8(17)2/h1,4-5,9-11,20-21H,2,6H2,(H2,17,18);1,4-5,9-12,19-20H,2,6H2,(H2,16,17);1,4-5,9,11-12,18-19H,2,6-7H2,(H2,15,16)/t9-,10-,11+,12+;9-,10+,12-,13-;9-,11-,12+,13+/m010/s1
• InChIKey: KDSOETNFLNSMLT-TVEXUXNBSA-N
• XLogP: -1.18
• TPSA: 273.93 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	897.83
LogP ≤ 5	-1.18
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is C#C[C@]1(CO)O[C@@H](N2C=CC(N)=NC2=C)[C@@H](C(F)(F)F)[C@@H]1O.C#C[C@]1(CO)O[C@@H](N2C=CC(N)=NC2=C)[C@@H](C(F)F)[C@@H]1O.C#C[C@]1(CO)O[C@@H](N2C=CC(N)=NC2=C)[C@@H](CF)[C@@H]1O.

What is the InChIKey of (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?

The InChIKey is KDSOETNFLNSMLT-TVEXUXNBSA-N. The full InChI is InChI=1S/C13H14F3N3O3.C13H15F2N3O3.C13H16FN3O3/c1-3-12(6-20)10(21)9(13(14,15)16)11(22-12)19-5-4-8(17)18-7(19)2;1-3-13(6-19)10(20)9(11(14)15)12(21-13)18-5-4-8(16)17-7(18)2;1-3-13(7-18)11(19)9(6-14)12(20-13)17-5-4-10(15)16-8(17)2/h1,4-5,9-11,20-21H,2,6H2,(H2,17,18);1,4-5,9-12,19-20H,2,6H2,(H2,16,17);1,4-5,9,11-12,18-19H,2,6-7H2,(H2,15,16)/t9-,10-,11+,12+;9-,10+,12-,13-;9-,11-,12+,13+/m010/s1.

What are the key properties of (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?

(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 has a molecular weight of 897.83 g/mol, XLogP of -1.18, 8 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 159104674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).