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

C58H72F3N19O22+2 — CID 158021565

About 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

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 (PubChem CID 158021565) has the molecular formula C58H72F3N19O22+2 and a molecular weight of 1444.32 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 158021565
• Molecular Formula: C58H72F3N19O22+2
• Molecular Weight: 1444.32 g/mol
• Exact Mass: 1443.50
• IUPAC Name: 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
• SMILES: C#C[C@]1(CO)O[C@@H](n2ccc(N)nc2=O)[C@@H](C(F)F)[C@@H]1O.C#C[C@]1(CO)O[C@@H](n2ccc(N)nc2=O)[C@@H](C)[C@@H]1O.C#C[C@]1(CO)O[C@@H](n2ccc(N)nc2=O)[C@@H](CF)[C@@H]1O.C=C[C@@H]1[C@H](n2ccc(=O)[nH]c2=O)O[C@@](CO)(N=[N+]=N)[C@H]1O.CC[C@@H]1[C@H](n2ccc(=O)[nH]c2=O)O[C@@](CO)(N=[N+]=N)[C@H]1O
• InChI: InChI=1S/C12H13F2N3O4.C12H14FN3O4.C12H15N3O4.C11H15N5O5.C11H13N5O5/c1-2-12(5-18)8(19)7(9(13)14)10(21-12)17-4-3-6(15)16-11(17)20;1-2-12(6-17)9(18)7(5-13)10(20-12)16-4-3-8(14)15-11(16)19;1-3-12(6-16)9(17)7(2)10(19-12)15-5-4-8(13)14-11(15)18;2*1-2-6-8(19)11(5-17,14-15-12)21-9(6)16-4-3-7(18)13-10(16)20/h1,3-4,7-10,18-19H,5H2,(H2,15,16,20);1,3-4,7,9-10,17-18H,5-6H2,(H2,14,15,19);1,4-5,7,9-10,16-17H,6H2,2H3,(H2,13,14,18);3-4,6,8-9,12,17,19H,2,5H2,1H3;2-4,6,8-9,12,17,19H,1,5H2/p+2/t7-,8+,10-,12-;2*7-,9-,10+,12+;2*6-,8-,9+,11+/m10000/s1
• InChIKey: FGCVOCNGNDMWBG-QRCWYCMUSA-P
• XLogP: -6.50
• TPSA: 641.52 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 37
• Rotatable Bonds: 16
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1444.32
LogP ≤ 5	-6.50
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[(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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C#C[C@]1(CO)O[C@@H](n2ccc(N)nc2=O)[C@@H](C(F)F)[C@@H]1O.C#C[C@]1(CO)O[C@@H](n2ccc(N)nc2=O)[C@@H](C)[C@@H]1O.C#C[C@]1(CO)O[C@@H](n2ccc(N)nc2=O)[C@@H](CF)[C@@H]1O.C=C[C@@H]1[C@H](n2ccc(=O)[nH]c2=O)O[C@@](CO)(N=[N+]=N)[C@H]1O.CC[C@@H]1[C@H](n2ccc(=O)[nH]c2=O)O[C@@](CO)(N=[N+]=N)[C@H]1O.

What is the InChIKey of 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?

The InChIKey is FGCVOCNGNDMWBG-QRCWYCMUSA-P. The full InChI is InChI=1S/C12H13F2N3O4.C12H14FN3O4.C12H15N3O4.C11H15N5O5.C11H13N5O5/c1-2-12(5-18)8(19)7(9(13)14)10(21-12)17-4-3-6(15)16-11(17)20;1-2-12(6-17)9(18)7(5-13)10(20-12)16-4-3-8(14)15-11(16)19;1-3-12(6-16)9(17)7(2)10(19-12)15-5-4-8(13)14-11(15)18;2*1-2-6-8(19)11(5-17,14-15-12)21-9(6)16-4-3-7(18)13-10(16)20/h1,3-4,7-10,18-19H,5H2,(H2,15,16,20);1,3-4,7,9-10,17-18H,5-6H2,(H2,14,15,19);1,4-5,7,9-10,16-17H,6H2,2H3,(H2,13,14,18);3-4,6,8-9,12,17,19H,2,5H2,1H3;2-4,6,8-9,12,17,19H,1,5H2/p+2/t7-,8+,10-,12-;2*7-,9-,10+,12+;2*6-,8-,9+,11+/m10000/s1.

What are the key properties of 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?

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 has a molecular weight of 1444.32 g/mol, XLogP of -6.50, 16 rotatable bonds, 17 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 158021565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).