4-amino-1-[5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;4-amino-1-[5-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;2-ethynyl-4-fluoro-5-(7-fluoroimidazo[4,5-b]pyridin-3-yl)-2-(hydroxymethyl)oxolan-3-ol

C33H34F4N12O11 — CID 160533284

About 4-amino-1-[5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;4-amino-1-[5-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;2-ethynyl-4-fluoro-5-(7-fluoroimidazo[4,5-b]pyridin-3-yl)-2-(hydroxymethyl)oxolan-3-ol

4-amino-1-[5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;4-amino-1-[5-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;2-ethynyl-4-fluoro-5-(7-fluoroimidazo[4,5-b]pyridin-3-yl)-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 160533284) has the molecular formula C33H34F4N12O11 and a molecular weight of 850.70 g/mol. Its IUPAC name is 4-amino-1-[5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;4-amino-1-[5-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;2-ethynyl-4-fluoro-5-(7-fluoroimidazo[4,5-b]pyridin-3-yl)-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

• Compound Name: 4-amino-1-[5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;4-amino-1-[5-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;2-ethynyl-4-fluoro-5-(7-fluoroimidazo[4,5-b]pyridin-3-yl)-2-(hydroxymethyl)oxolan-3-ol
• PubChem CID: 160533284
• Molecular Formula: C33H34F4N12O11
• Molecular Weight: 850.70 g/mol
• Exact Mass: 850.24
• IUPAC Name: 4-amino-1-[5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;4-amino-1-[5-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;2-ethynyl-4-fluoro-5-(7-fluoroimidazo[4,5-b]pyridin-3-yl)-2-(hydroxymethyl)oxolan-3-ol
• SMILES: C#CC1(CO)OC(n2ccc(N)nc2=O)C(F)C1O.C#CC1(CO)OC(n2cnc3c(F)ccnc32)C(F)C1O.[N-]=[N+]=NC1(CO)OC(n2ccc(N)nc2=O)C(F)C1O
• InChI: InChI=1S/C13H11F2N3O3.C11H12FN3O4.C9H11FN6O4/c1-2-13(5-19)10(20)8(15)12(21-13)18-6-17-9-7(14)3-4-16-11(9)18;1-2-11(5-16)8(17)7(12)9(19-11)15-4-3-6(13)14-10(15)18;10-5-6(18)9(3-17,14-15-12)20-7(5)16-2-1-4(11)13-8(16)19/h1,3-4,6,8,10,12,19-20H,5H2;1,3-4,7-9,16-17H,5H2,(H2,13,14,18);1-2,5-7,17-18H,3H2,(H2,11,13,19)
• InChIKey: QVVDYONNUSMGBF-UHFFFAOYSA-N
• XLogP: -2.37
• TPSA: 350.36 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 21
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	850.70
LogP ≤ 5	-2.37
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;4-amino-1-[5-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;2-ethynyl-4-fluoro-5-(7-fluoroimidazo[4,5-b]pyridin-3-yl)-2-(hydroxymethyl)oxolan-3-ol?

The IUPAC name of 4-amino-1-[5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;4-amino-1-[5-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;2-ethynyl-4-fluoro-5-(7-fluoroimidazo[4,5-b]pyridin-3-yl)-2-(hydroxymethyl)oxolan-3-ol (CID 160533284) is 4-amino-1-[5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;4-amino-1-[5-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;2-ethynyl-4-fluoro-5-(7-fluoroimidazo[4,5-b]pyridin-3-yl)-2-(hydroxymethyl)oxolan-3-ol.

What is the SMILES notation for 4-amino-1-[5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;4-amino-1-[5-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;2-ethynyl-4-fluoro-5-(7-fluoroimidazo[4,5-b]pyridin-3-yl)-2-(hydroxymethyl)oxolan-3-ol?

The canonical SMILES for 4-amino-1-[5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;4-amino-1-[5-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;2-ethynyl-4-fluoro-5-(7-fluoroimidazo[4,5-b]pyridin-3-yl)-2-(hydroxymethyl)oxolan-3-ol is C#CC1(CO)OC(n2ccc(N)nc2=O)C(F)C1O.C#CC1(CO)OC(n2cnc3c(F)ccnc32)C(F)C1O.[N-]=[N+]=NC1(CO)OC(n2ccc(N)nc2=O)C(F)C1O.

What is the InChIKey of 4-amino-1-[5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;4-amino-1-[5-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;2-ethynyl-4-fluoro-5-(7-fluoroimidazo[4,5-b]pyridin-3-yl)-2-(hydroxymethyl)oxolan-3-ol?

The InChIKey is QVVDYONNUSMGBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2N3O3.C11H12FN3O4.C9H11FN6O4/c1-2-13(5-19)10(20)8(15)12(21-13)18-6-17-9-7(14)3-4-16-11(9)18;1-2-11(5-16)8(17)7(12)9(19-11)15-4-3-6(13)14-10(15)18;10-5-6(18)9(3-17,14-15-12)20-7(5)16-2-1-4(11)13-8(16)19/h1,3-4,6,8,10,12,19-20H,5H2;1,3-4,7-9,16-17H,5H2,(H2,13,14,18);1-2,5-7,17-18H,3H2,(H2,11,13,19).

What are the key properties of 4-amino-1-[5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;4-amino-1-[5-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;2-ethynyl-4-fluoro-5-(7-fluoroimidazo[4,5-b]pyridin-3-yl)-2-(hydroxymethyl)oxolan-3-ol?

4-amino-1-[5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;4-amino-1-[5-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;2-ethynyl-4-fluoro-5-(7-fluoroimidazo[4,5-b]pyridin-3-yl)-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 850.70 g/mol, XLogP of -2.37, 7 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-1-[5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;4-amino-1-[5-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;2-ethynyl-4-fluoro-5-(7-fluoroimidazo[4,5-b]pyridin-3-yl)-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 160533284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).