4-amino-1-[(2R,3R,4S,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;(2R,3R,4R,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-(fluoromethyl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(azidomethyl)-2-[dideuterio(hydroxy)methyl]-4-fluorooxolan-3-ol;(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)-2-prop-2-enyloxolan-3-ol

C47H60F4N16O15 — CID 159999654

About 4-amino-1-[(2R,3R,4S,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;(2R,3R,4R,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-(fluoromethyl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(azidomethyl)-2-[dideuterio(hydroxy)methyl]-4-fluorooxolan-3-ol;(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)-2-prop-2-enyloxolan-3-ol

4-amino-1-[(2R,3R,4S,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;(2R,3R,4R,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-(fluoromethyl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(azidomethyl)-2-[dideuterio(hydroxy)methyl]-4-fluorooxolan-3-ol;(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)-2-prop-2-enyloxolan-3-ol (PubChem CID 159999654) has the molecular formula C47H60F4N16O15 and a molecular weight of 1167.10 g/mol. Its IUPAC name is 4-amino-1-[(2R,3R,4S,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;(2R,3R,4R,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-(fluoromethyl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(azidomethyl)-2-[dideuterio(hydroxy)methyl]-4-fluorooxolan-3-ol;(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)-2-prop-2-enyloxolan-3-ol.

Molecular Properties

• Compound Name: 4-amino-1-[(2R,3R,4S,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;(2R,3R,4R,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-(fluoromethyl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(azidomethyl)-2-[dideuterio(hydroxy)methyl]-4-fluorooxolan-3-ol;(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)-2-prop-2-enyloxolan-3-ol
• PubChem CID: 159999654
• Molecular Formula: C47H60F4N16O15
• Molecular Weight: 1167.10 g/mol
• Exact Mass: 1166.45
• IUPAC Name: 4-amino-1-[(2R,3R,4S,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;(2R,3R,4R,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-(fluoromethyl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(azidomethyl)-2-[dideuterio(hydroxy)methyl]-4-fluorooxolan-3-ol;(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)-2-prop-2-enyloxolan-3-ol
• SMILES: C#C[C@]1(CO)O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O.C=CC[C@]1(CO)O[C@@H](N2C=CC(N)=NC2=C)C(F)(F)[C@@H]1O.Nc1ccnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@]1(O)CF.[2H]C([2H])(O)[C@@]1(CN=[N+]=[N-])O[C@@H](N2C=CC(N)=NC2=C)[C@H](F)[C@@H]1O
• InChI: InChI=1S/C13H17F2N3O3.C12H15FN4O4.C11H15FN6O3.C11H13N3O5/c1-3-5-12(7-19)10(20)13(14,15)11(21-12)18-6-4-9(16)17-8(18)2;13-4-12(20)9(19)7(3-18)21-11(12)17-5-16-8-6(14)1-2-15-10(8)17;1-6-16-7(13)2-3-18(6)10-8(12)9(20)11(5-19,21-10)4-15-17-14;1-2-11(5-15)8(17)7(16)9(19-11)14-4-3-6(12)13-10(14)18/h3-4,6,10-11,19-20H,1-2,5,7H2,(H2,16,17);1-2,5,7,9,11,18-20H,3-4H2,(H2,14,15);2-3,8-10,19-20H,1,4-5H2,(H2,13,16);1,3-4,7-9,15-17H,5H2,(H2,12,13,18)/t10-,11-,12-;7-,9-,11-,12-;8-,9+,10-,11-;7-,8+,9-,11-/m1111/s1/i;;5D2
• InChIKey: OHZQUKKOHWHBAL-NGPSXTALSA-N
• XLogP: -3.55
• TPSA: 488.86 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 29
• Rotatable Bonds: 13
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1167.10
LogP ≤ 5	-3.55
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	29

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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,3R,4S,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;(2R,3R,4R,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-(fluoromethyl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(azidomethyl)-2-[dideuterio(hydroxy)methyl]-4-fluorooxolan-3-ol;(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)-2-prop-2-enyloxolan-3-ol?

The IUPAC name of 4-amino-1-[(2R,3R,4S,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;(2R,3R,4R,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-(fluoromethyl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(azidomethyl)-2-[dideuterio(hydroxy)methyl]-4-fluorooxolan-3-ol;(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)-2-prop-2-enyloxolan-3-ol (CID 159999654) is 4-amino-1-[(2R,3R,4S,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;(2R,3R,4R,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-(fluoromethyl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(azidomethyl)-2-[dideuterio(hydroxy)methyl]-4-fluorooxolan-3-ol;(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)-2-prop-2-enyloxolan-3-ol.

What is the SMILES notation for 4-amino-1-[(2R,3R,4S,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;(2R,3R,4R,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-(fluoromethyl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(azidomethyl)-2-[dideuterio(hydroxy)methyl]-4-fluorooxolan-3-ol;(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)-2-prop-2-enyloxolan-3-ol?

The canonical SMILES for 4-amino-1-[(2R,3R,4S,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;(2R,3R,4R,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-(fluoromethyl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(azidomethyl)-2-[dideuterio(hydroxy)methyl]-4-fluorooxolan-3-ol;(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)-2-prop-2-enyloxolan-3-ol is C#C[C@]1(CO)O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O.C=CC[C@]1(CO)O[C@@H](N2C=CC(N)=NC2=C)C(F)(F)[C@@H]1O.Nc1ccnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@]1(O)CF.[2H]C([2H])(O)[C@@]1(CN=[N+]=[N-])O[C@@H](N2C=CC(N)=NC2=C)[C@H](F)[C@@H]1O.

What is the InChIKey of 4-amino-1-[(2R,3R,4S,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;(2R,3R,4R,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-(fluoromethyl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(azidomethyl)-2-[dideuterio(hydroxy)methyl]-4-fluorooxolan-3-ol;(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)-2-prop-2-enyloxolan-3-ol?

The InChIKey is OHZQUKKOHWHBAL-NGPSXTALSA-N. The full InChI is InChI=1S/C13H17F2N3O3.C12H15FN4O4.C11H15FN6O3.C11H13N3O5/c1-3-5-12(7-19)10(20)13(14,15)11(21-12)18-6-4-9(16)17-8(18)2;13-4-12(20)9(19)7(3-18)21-11(12)17-5-16-8-6(14)1-2-15-10(8)17;1-6-16-7(13)2-3-18(6)10-8(12)9(20)11(5-19,21-10)4-15-17-14;1-2-11(5-15)8(17)7(16)9(19-11)14-4-3-6(12)13-10(14)18/h3-4,6,10-11,19-20H,1-2,5,7H2,(H2,16,17);1-2,5,7,9,11,18-20H,3-4H2,(H2,14,15);2-3,8-10,19-20H,1,4-5H2,(H2,13,16);1,3-4,7-9,15-17H,5H2,(H2,12,13,18)/t10-,11-,12-;7-,9-,11-,12-;8-,9+,10-,11-;7-,8+,9-,11-/m1111/s1/i;;5D2;.

What are the key properties of 4-amino-1-[(2R,3R,4S,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;(2R,3R,4R,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-(fluoromethyl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(azidomethyl)-2-[dideuterio(hydroxy)methyl]-4-fluorooxolan-3-ol;(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)-2-prop-2-enyloxolan-3-ol?

4-amino-1-[(2R,3R,4S,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;(2R,3R,4R,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-(fluoromethyl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(azidomethyl)-2-[dideuterio(hydroxy)methyl]-4-fluorooxolan-3-ol;(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)-2-prop-2-enyloxolan-3-ol has a molecular weight of 1167.10 g/mol, XLogP of -3.55, 13 rotatable bonds, 14 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-1-[(2R,3R,4S,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;(2R,3R,4R,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-(fluoromethyl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(azidomethyl)-2-[dideuterio(hydroxy)methyl]-4-fluorooxolan-3-ol;(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)-2-prop-2-enyloxolan-3-ol is sourced from PubChem (CID 159999654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).