(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(azidomethyl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol;(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-ethyl-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol;1-[(2R,3R,4R,5R)-5-(azidomethyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3,5-dimethyloxolan-2-yl]-2-methylidenepyrimidin-4-one;9-[(2R,3R,4S,5S)-3-ethynyl-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-1H-purin-6-one;1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methylidenepyrimidin-4-one

C70H91F7N22O25 — CID 161439637

About (2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(azidomethyl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol;(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-ethyl-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol;1-[(2R,3R,4R,5R)-5-(azidomethyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3,5-dimethyloxolan-2-yl]-2-methylidenepyrimidin-4-one;9-[(2R,3R,4S,5S)-3-ethynyl-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-1H-purin-6-one;1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methylidenepyrimidin-4-one

(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(azidomethyl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol;(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-ethyl-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol;1-[(2R,3R,4R,5R)-5-(azidomethyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3,5-dimethyloxolan-2-yl]-2-methylidenepyrimidin-4-one;9-[(2R,3R,4S,5S)-3-ethynyl-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-1H-purin-6-one;1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methylidenepyrimidin-4-one (PubChem CID 161439637) has the molecular formula C70H91F7N22O25 and a molecular weight of 1773.61 g/mol. Its IUPAC name is (2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(azidomethyl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol;(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-ethyl-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol;1-[(2R,3R,4R,5R)-5-(azidomethyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3,5-dimethyloxolan-2-yl]-2-methylidenepyrimidin-4-one;9-[(2R,3R,4S,5S)-3-ethynyl-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-1H-purin-6-one;1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methylidenepyrimidin-4-one.

Molecular Properties

• Compound Name: (2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(azidomethyl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol;(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-ethyl-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol;1-[(2R,3R,4R,5R)-5-(azidomethyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3,5-dimethyloxolan-2-yl]-2-methylidenepyrimidin-4-one;9-[(2R,3R,4S,5S)-3-ethynyl-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-1H-purin-6-one;1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methylidenepyrimidin-4-one
• PubChem CID: 161439637
• Molecular Formula: C70H91F7N22O25
• Molecular Weight: 1773.61 g/mol
• Exact Mass: 1772.64
• IUPAC Name: (2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(azidomethyl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol;(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-ethyl-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol;1-[(2R,3R,4R,5R)-5-(azidomethyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3,5-dimethyloxolan-2-yl]-2-methylidenepyrimidin-4-one;9-[(2R,3R,4S,5S)-3-ethynyl-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-1H-purin-6-one;1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methylidenepyrimidin-4-one
• SMILES: C#C[C@]1(O)[C@H](n2cnc3c(=O)[nH]c(C)nc32)O[C@](F)(CO)[C@H]1O.C=C1N=C(N)C=CN1[C@@H]1O[C@@](CO)(CN=[N+]=[N-])[C@@H](O)C1(F)F.C=C1N=C(N)C=CN1[C@@H]1O[C@](CC)(CO)[C@@H](O)C1(F)F.C=C1NC(=O)C=CN1[C@@H]1O[C@@](CO)(CN=[N+]=[N-])[C@@H](O)[C@H]1F.C=C1NC(=O)C=CN1[C@@H]1O[C@](C)(CO)[C@@H](O)[C@@]1(C)O.C=C1NC(=O)C=CN1[C@@H]1O[C@](F)(CO)[C@@H](O)[C@@]1(C)O
• InChI: InChI=1S/C13H13FN4O5.C12H17F2N3O3.C12H18N2O5.C11H14F2N6O3.C11H14FN5O4.C11H15FN2O5/c1-3-12(22)10(21)13(14,4-19)23-11(12)18-5-15-7-8(18)16-6(2)17-9(7)20;1-3-11(6-18)9(19)12(13,14)10(20-11)17-5-4-8(15)16-7(17)2;1-7-13-8(16)4-5-14(7)10-12(3,18)9(17)11(2,6-15)19-10;1-6-17-7(14)2-3-19(6)9-11(12,13)8(21)10(5-20,22-9)4-16-18-15;1-6-15-7(19)2-3-17(6)10-8(12)9(20)11(5-18,21-10)4-14-16-13;1-6-13-7(16)3-4-14(6)9-10(2,18)8(17)11(12,5-15)19-9/h1,5,10-11,19,21-22H,4H2,2H3,(H,16,17,20);4-5,9-10,18-19H,2-3,6H2,1H3,(H2,15,16);4-5,9-10,15,17-18H,1,6H2,2-3H3,(H,13,16);2-3,8-9,20-21H,1,4-5H2,(H2,14,17);2-3,8-10,18,20H,1,4-5H2,(H,15,19);3-4,8-9,15,17-18H,1,5H2,2H3,(H,13,16)/t10-,11+,12+,13+;9-,10-,11-;9-,10-,11-,12-;8-,9-,10-;8-,9+,10-,11-;8-,9+,10+,11+/m011110/s1
• InChIKey: VZCGYOWNQDDNSU-NGHYBWKASA-N
• XLogP: -4.83
• TPSA: 700.18 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 39
• Rotatable Bonds: 17
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1773.61
LogP ≤ 5	-4.83
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	39

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 (2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(azidomethyl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol;(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-ethyl-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol;1-[(2R,3R,4R,5R)-5-(azidomethyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3,5-dimethyloxolan-2-yl]-2-methylidenepyrimidin-4-one;9-[(2R,3R,4S,5S)-3-ethynyl-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-1H-purin-6-one;1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methylidenepyrimidin-4-one?

The IUPAC name of (2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(azidomethyl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol;(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-ethyl-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol;1-[(2R,3R,4R,5R)-5-(azidomethyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3,5-dimethyloxolan-2-yl]-2-methylidenepyrimidin-4-one;9-[(2R,3R,4S,5S)-3-ethynyl-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-1H-purin-6-one;1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methylidenepyrimidin-4-one (CID 161439637) is (2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(azidomethyl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol;(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-ethyl-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol;1-[(2R,3R,4R,5R)-5-(azidomethyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3,5-dimethyloxolan-2-yl]-2-methylidenepyrimidin-4-one;9-[(2R,3R,4S,5S)-3-ethynyl-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-1H-purin-6-one;1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methylidenepyrimidin-4-one.

What is the SMILES notation for (2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(azidomethyl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol;(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-ethyl-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol;1-[(2R,3R,4R,5R)-5-(azidomethyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3,5-dimethyloxolan-2-yl]-2-methylidenepyrimidin-4-one;9-[(2R,3R,4S,5S)-3-ethynyl-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-1H-purin-6-one;1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methylidenepyrimidin-4-one?

The canonical SMILES for (2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(azidomethyl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol;(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-ethyl-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol;1-[(2R,3R,4R,5R)-5-(azidomethyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3,5-dimethyloxolan-2-yl]-2-methylidenepyrimidin-4-one;9-[(2R,3R,4S,5S)-3-ethynyl-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-1H-purin-6-one;1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methylidenepyrimidin-4-one is C#C[C@]1(O)[C@H](n2cnc3c(=O)[nH]c(C)nc32)O[C@](F)(CO)[C@H]1O.C=C1N=C(N)C=CN1[C@@H]1O[C@@](CO)(CN=[N+]=[N-])[C@@H](O)C1(F)F.C=C1N=C(N)C=CN1[C@@H]1O[C@](CC)(CO)[C@@H](O)C1(F)F.C=C1NC(=O)C=CN1[C@@H]1O[C@@](CO)(CN=[N+]=[N-])[C@@H](O)[C@H]1F.C=C1NC(=O)C=CN1[C@@H]1O[C@](C)(CO)[C@@H](O)[C@@]1(C)O.C=C1NC(=O)C=CN1[C@@H]1O[C@](F)(CO)[C@@H](O)[C@@]1(C)O.

What is the InChIKey of (2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(azidomethyl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol;(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-ethyl-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol;1-[(2R,3R,4R,5R)-5-(azidomethyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3,5-dimethyloxolan-2-yl]-2-methylidenepyrimidin-4-one;9-[(2R,3R,4S,5S)-3-ethynyl-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-1H-purin-6-one;1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methylidenepyrimidin-4-one?

The InChIKey is VZCGYOWNQDDNSU-NGHYBWKASA-N. The full InChI is InChI=1S/C13H13FN4O5.C12H17F2N3O3.C12H18N2O5.C11H14F2N6O3.C11H14FN5O4.C11H15FN2O5/c1-3-12(22)10(21)13(14,4-19)23-11(12)18-5-15-7-8(18)16-6(2)17-9(7)20;1-3-11(6-18)9(19)12(13,14)10(20-11)17-5-4-8(15)16-7(17)2;1-7-13-8(16)4-5-14(7)10-12(3,18)9(17)11(2,6-15)19-10;1-6-17-7(14)2-3-19(6)9-11(12,13)8(21)10(5-20,22-9)4-16-18-15;1-6-15-7(19)2-3-17(6)10-8(12)9(20)11(5-18,21-10)4-14-16-13;1-6-13-7(16)3-4-14(6)9-10(2,18)8(17)11(12,5-15)19-9/h1,5,10-11,19,21-22H,4H2,2H3,(H,16,17,20);4-5,9-10,18-19H,2-3,6H2,1H3,(H2,15,16);4-5,9-10,15,17-18H,1,6H2,2-3H3,(H,13,16);2-3,8-9,20-21H,1,4-5H2,(H2,14,17);2-3,8-10,18,20H,1,4-5H2,(H,15,19);3-4,8-9,15,17-18H,1,5H2,2H3,(H,13,16)/t10-,11+,12+,13+;9-,10-,11-;9-,10-,11-,12-;8-,9-,10-;8-,9+,10-,11-;8-,9+,10+,11+/m011110/s1.

What are the key properties of (2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(azidomethyl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol;(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-ethyl-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol;1-[(2R,3R,4R,5R)-5-(azidomethyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3,5-dimethyloxolan-2-yl]-2-methylidenepyrimidin-4-one;9-[(2R,3R,4S,5S)-3-ethynyl-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-1H-purin-6-one;1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methylidenepyrimidin-4-one?

(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(azidomethyl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol;(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-ethyl-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol;1-[(2R,3R,4R,5R)-5-(azidomethyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3,5-dimethyloxolan-2-yl]-2-methylidenepyrimidin-4-one;9-[(2R,3R,4S,5S)-3-ethynyl-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-1H-purin-6-one;1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methylidenepyrimidin-4-one has a molecular weight of 1773.61 g/mol, XLogP of -4.83, 17 rotatable bonds, 21 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(azidomethyl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol;(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-ethyl-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol;1-[(2R,3R,4R,5R)-5-(azidomethyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3,5-dimethyloxolan-2-yl]-2-methylidenepyrimidin-4-one;9-[(2R,3R,4S,5S)-3-ethynyl-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-1H-purin-6-one;1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methylidenepyrimidin-4-one is sourced from PubChem (CID 161439637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).