(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-ethynyl-2-(hydroxymethyl)-2-methyloxolane-3,4-diol;(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(chloromethyl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol;(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-2-(fluoromethyl)-2-(hydroxymethyl)oxolan-3-ol;(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-ethenyl-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol;1-[(2R,3R,4S,5R)-3-ethynyl-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one;1-[(2R,3R,4S,5R)-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methylidenepyrimidin-4-one

C73H91ClF9N17O23 — CID 160557410

About (2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-ethynyl-2-(hydroxymethyl)-2-methyloxolane-3,4-diol;(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(chloromethyl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol;(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-2-(fluoromethyl)-2-(hydroxymethyl)oxolan-3-ol;(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-ethenyl-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol;1-[(2R,3R,4S,5R)-3-ethynyl-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one;1-[(2R,3R,4S,5R)-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methylidenepyrimidin-4-one

(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-ethynyl-2-(hydroxymethyl)-2-methyloxolane-3,4-diol;(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(chloromethyl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol;(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-2-(fluoromethyl)-2-(hydroxymethyl)oxolan-3-ol;(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-ethenyl-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol;1-[(2R,3R,4S,5R)-3-ethynyl-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one;1-[(2R,3R,4S,5R)-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methylidenepyrimidin-4-one (PubChem CID 160557410) has the molecular formula C73H91ClF9N17O23 and a molecular weight of 1781.06 g/mol. Its IUPAC name is (2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-ethynyl-2-(hydroxymethyl)-2-methyloxolane-3,4-diol;(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(chloromethyl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol;(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-2-(fluoromethyl)-2-(hydroxymethyl)oxolan-3-ol;(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-ethenyl-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol;1-[(2R,3R,4S,5R)-3-ethynyl-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one;1-[(2R,3R,4S,5R)-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methylidenepyrimidin-4-one.

Molecular Properties

• Compound Name: (2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-ethynyl-2-(hydroxymethyl)-2-methyloxolane-3,4-diol;(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(chloromethyl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol;(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-2-(fluoromethyl)-2-(hydroxymethyl)oxolan-3-ol;(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-ethenyl-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol;1-[(2R,3R,4S,5R)-3-ethynyl-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one;1-[(2R,3R,4S,5R)-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methylidenepyrimidin-4-one
• PubChem CID: 160557410
• Molecular Formula: C73H91ClF9N17O23
• Molecular Weight: 1781.06 g/mol
• Exact Mass: 1779.60
• IUPAC Name: (2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-ethynyl-2-(hydroxymethyl)-2-methyloxolane-3,4-diol;(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(chloromethyl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol;(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-2-(fluoromethyl)-2-(hydroxymethyl)oxolan-3-ol;(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-ethenyl-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol;1-[(2R,3R,4S,5R)-3-ethynyl-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one;1-[(2R,3R,4S,5R)-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methylidenepyrimidin-4-one
• SMILES: C#C[C@@]1(O)[C@H](O)[C@](CO)(CF)O[C@H]1N1C=CC(=O)NC1=C.C#C[C@]1(O)[C@H](n2cnc3c(N)ccnc32)O[C@](C)(CO)[C@H]1O.C=C1N=C(N)C=CN1[C@@H]1O[C@@](CO)(CCl)[C@@H](O)C1(F)F.C=C1N=C(N)C=CN1[C@@H]1O[C@@](CO)(CF)[C@@H](O)C1(F)F.C=C1NC(=O)C=CN1[C@@H]1O[C@@](CO)(CF)[C@@H](O)[C@@]1(C)O.C=C[C@]1(CO)O[C@@H](N2C=CC(N)=NC2=C)C(F)(F)[C@@H]1O
• InChI: InChI=1S/C14H16N4O4.C13H15FN2O5.C12H15F2N3O3.C12H17FN2O5.C11H14ClF2N3O3.C11H14F3N3O3/c1-3-14(21)11(20)13(2,6-19)22-12(14)18-7-17-9-8(15)4-5-16-10(9)18;1-3-13(20)10(19)12(6-14,7-17)21-11(13)16-5-4-9(18)15-8(16)2;1-3-11(6-18)9(19)12(13,14)10(20-11)17-5-4-8(15)16-7(17)2;1-7-14-8(17)3-4-15(7)10-11(2,19)9(18)12(5-13,6-16)20-10;2*1-6-16-7(15)2-3-17(6)9-11(13,14)8(19)10(4-12,5-18)20-9/h1,4-5,7,11-12,19-21H,6H2,2H3,(H2,15,16);1,4-5,10-11,17,19-20H,2,6-7H2,(H,15,18);3-5,9-10,18-19H,1-2,6H2,(H2,15,16);3-4,9-10,16,18-19H,1,5-6H2,2H3,(H,14,17);2*2-3,8-9,18-19H,1,4-5H2,(H2,15,16)/t11-,12-,13-,14-;10-,11-,12-,13-;9-,10-,11-;9-,10+,11+,12+;2*8-,9-,10-/m111011/s1
• InChIKey: QYWDIWVDZNRDBS-YCSRGCISSA-N
• XLogP: -4.65
• TPSA: 605.10 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 38
• Rotatable Bonds: 17
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1781.06
LogP ≤ 5	-4.65
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-ethynyl-2-(hydroxymethyl)-2-methyloxolane-3,4-diol;(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(chloromethyl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol;(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-2-(fluoromethyl)-2-(hydroxymethyl)oxolan-3-ol;(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-ethenyl-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol;1-[(2R,3R,4S,5R)-3-ethynyl-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one;1-[(2R,3R,4S,5R)-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methylidenepyrimidin-4-one?

The IUPAC name of (2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-ethynyl-2-(hydroxymethyl)-2-methyloxolane-3,4-diol;(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(chloromethyl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol;(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-2-(fluoromethyl)-2-(hydroxymethyl)oxolan-3-ol;(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-ethenyl-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol;1-[(2R,3R,4S,5R)-3-ethynyl-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one;1-[(2R,3R,4S,5R)-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methylidenepyrimidin-4-one (CID 160557410) is (2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-ethynyl-2-(hydroxymethyl)-2-methyloxolane-3,4-diol;(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(chloromethyl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol;(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-2-(fluoromethyl)-2-(hydroxymethyl)oxolan-3-ol;(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-ethenyl-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol;1-[(2R,3R,4S,5R)-3-ethynyl-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one;1-[(2R,3R,4S,5R)-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methylidenepyrimidin-4-one.

What is the SMILES notation for (2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-ethynyl-2-(hydroxymethyl)-2-methyloxolane-3,4-diol;(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(chloromethyl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol;(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-2-(fluoromethyl)-2-(hydroxymethyl)oxolan-3-ol;(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-ethenyl-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol;1-[(2R,3R,4S,5R)-3-ethynyl-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one;1-[(2R,3R,4S,5R)-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methylidenepyrimidin-4-one?

The canonical SMILES for (2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-ethynyl-2-(hydroxymethyl)-2-methyloxolane-3,4-diol;(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(chloromethyl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol;(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-2-(fluoromethyl)-2-(hydroxymethyl)oxolan-3-ol;(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-ethenyl-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol;1-[(2R,3R,4S,5R)-3-ethynyl-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one;1-[(2R,3R,4S,5R)-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methylidenepyrimidin-4-one is C#C[C@@]1(O)[C@H](O)[C@](CO)(CF)O[C@H]1N1C=CC(=O)NC1=C.C#C[C@]1(O)[C@H](n2cnc3c(N)ccnc32)O[C@](C)(CO)[C@H]1O.C=C1N=C(N)C=CN1[C@@H]1O[C@@](CO)(CCl)[C@@H](O)C1(F)F.C=C1N=C(N)C=CN1[C@@H]1O[C@@](CO)(CF)[C@@H](O)C1(F)F.C=C1NC(=O)C=CN1[C@@H]1O[C@@](CO)(CF)[C@@H](O)[C@@]1(C)O.C=C[C@]1(CO)O[C@@H](N2C=CC(N)=NC2=C)C(F)(F)[C@@H]1O.

What is the InChIKey of (2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-ethynyl-2-(hydroxymethyl)-2-methyloxolane-3,4-diol;(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(chloromethyl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol;(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-2-(fluoromethyl)-2-(hydroxymethyl)oxolan-3-ol;(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-ethenyl-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol;1-[(2R,3R,4S,5R)-3-ethynyl-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one;1-[(2R,3R,4S,5R)-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methylidenepyrimidin-4-one?

The InChIKey is QYWDIWVDZNRDBS-YCSRGCISSA-N. The full InChI is InChI=1S/C14H16N4O4.C13H15FN2O5.C12H15F2N3O3.C12H17FN2O5.C11H14ClF2N3O3.C11H14F3N3O3/c1-3-14(21)11(20)13(2,6-19)22-12(14)18-7-17-9-8(15)4-5-16-10(9)18;1-3-13(20)10(19)12(6-14,7-17)21-11(13)16-5-4-9(18)15-8(16)2;1-3-11(6-18)9(19)12(13,14)10(20-11)17-5-4-8(15)16-7(17)2;1-7-14-8(17)3-4-15(7)10-11(2,19)9(18)12(5-13,6-16)20-10;2*1-6-16-7(15)2-3-17(6)9-11(13,14)8(19)10(4-12,5-18)20-9/h1,4-5,7,11-12,19-21H,6H2,2H3,(H2,15,16);1,4-5,10-11,17,19-20H,2,6-7H2,(H,15,18);3-5,9-10,18-19H,1-2,6H2,(H2,15,16);3-4,9-10,16,18-19H,1,5-6H2,2H3,(H,14,17);2*2-3,8-9,18-19H,1,4-5H2,(H2,15,16)/t11-,12-,13-,14-;10-,11-,12-,13-;9-,10-,11-;9-,10+,11+,12+;2*8-,9-,10-/m111011/s1.

What are the key properties of (2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-ethynyl-2-(hydroxymethyl)-2-methyloxolane-3,4-diol;(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(chloromethyl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol;(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-2-(fluoromethyl)-2-(hydroxymethyl)oxolan-3-ol;(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-ethenyl-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol;1-[(2R,3R,4S,5R)-3-ethynyl-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one;1-[(2R,3R,4S,5R)-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methylidenepyrimidin-4-one?

(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-ethynyl-2-(hydroxymethyl)-2-methyloxolane-3,4-diol;(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(chloromethyl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol;(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-2-(fluoromethyl)-2-(hydroxymethyl)oxolan-3-ol;(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-ethenyl-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol;1-[(2R,3R,4S,5R)-3-ethynyl-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one;1-[(2R,3R,4S,5R)-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methylidenepyrimidin-4-one has a molecular weight of 1781.06 g/mol, XLogP of -4.65, 17 rotatable bonds, 21 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-ethynyl-2-(hydroxymethyl)-2-methyloxolane-3,4-diol;(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(chloromethyl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol;(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-2-(fluoromethyl)-2-(hydroxymethyl)oxolan-3-ol;(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-ethenyl-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol;1-[(2R,3R,4S,5R)-3-ethynyl-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one;1-[(2R,3R,4S,5R)-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methylidenepyrimidin-4-one is sourced from PubChem (CID 160557410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).