4-amino-1-[(2R,3R,4R,5R)-5-(azidomethyl)-5-(1,1-dideuterioethyl)-3-fluoro-4-methyloxolan-2-yl]pyrimidin-2-one;4-amino-1-[(2R,3R,4R,5R)-5-(azidomethyl)-5-[dideuterio(hydroxy)methyl]-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one;1-[(2R,3R,4R,5S)-5-(azidomethyl)-5-(1,1-dideuterioethyl)-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,3R,4R,5R)-5-(azidomethyl)-5-[dideuterio(hydroxy)methyl]-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione;(2S,3R,4R,5R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolane-2-carboxylic acid;1-[(2R,3R,4R,5R)-5-(azidomethyl)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrimidine-2,4-dione;tert-butyl (2R,3R,4R,5R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-methyloxolane-2-carboxylate;methyl (2S,3R,4R,5R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolane-2-carboxylate

C90H112F8N42O36 — CID 160529418

IUPAC4-amino-1-[(2R,3R,4R,5R)-5-(azidomethyl)-5-(1,1-dideuterioethyl)-3-fluoro-4-methyloxolan-2-yl]pyrimidin-2-one;4-amino-1-[(2R,3R,4R,5R)-5-(azidomethyl)-5-[dideuterio(hydroxy)methyl]-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one;1-[(2R,3R,4R,5S)-5-(azidomethyl)-5-(1,1-dideuterioethyl)-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,3R,4R,5R)-5-(azidomethyl)-5-[dideuterio(hydroxy)methyl]-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione;(2S,3R,4R,5R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolane-2-carboxylic acid;1-[(2R,3R,4R,5R)-5-(azidomethyl)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrimidine-2,4-dione;tert-butyl (2R,3R,4R,5R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-methyloxolane-2-carboxylate;methyl (2S,3R,4R,5R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolane-2-carboxylate
SMILESCOC(=O)[C@@]1(CN=[N+]=[N-])O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](F)[C@@H]1O.C[C@H]1[C@@H](F)[C@H](n2ccc(=O)[nH]c2=O)O[C@@]1(CO)CN=[N+]=[N-].C[C@H]1[C@@H](F)[C@H](n2ccc(=O)[nH]c2=O)O[C@]1(CN=[N+]=[N-])C(=O)OC(C)(C)C.[2H]C([2H])(C)[C@@]1(CN=[N+]=[N-])O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](F)[C@@H]1O.[2H]C([2H])(C)[C@@]1(CN=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](F)[C@@H]1C.[2H]C([2H])(O)[C@@]1(CN=[N+]=[N-])O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](F)[C@@H]1O.[2H]C([2H])(O)[C@@]1(CN=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](F)[C@@H]1O.[N-]=[N+]=NC[C@]1(C(=O)O)O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](F)[C@@H]1O
InChIInChI=1S/C15H20FN5O5.C12H17FN6O2.C11H12FN5O6.2C11H14FN5O4.C10H13FN6O4.C10H10FN5O6.C10H12FN5O5/c1-8-10(16)11(21-6-5-9(22)19-13(21)24)25-15(8,7-18-20-17)12(23)26-14(2,3)4;1-3-12(6-16-18-15)7(2)9(13)10(21-12)19-5-4-8(14)17-11(19)20;1-22-9(20)11(4-14-16-13)7(19)6(12)8(23-11)17-3-2-5(18)15-10(17)21;1-6-8(12)9(17-3-2-7(19)15-10(17)20)21-11(6,5-18)4-14-16-13;1-2-11(5-14-16-13)8(19)7(12)9(21-11)17-4-3-6(18)15-10(17)20;11-6-7(19)10(4-18,3-14-16-13)21-8(6)17-2-1-5(12)15-9(17)20;11-5-6(18)10(8(19)20,3-13-15-12)22-7(5)16-2-1-4(17)14-9(16)21;11-6-7(19)10(4-17,3-13-15-12)21-8(6)16-2-1-5(18)14-9(16)20/h5-6,8,10-11H,7H2,1-4H3,(H,19,22,24);4-5,7,9-10H,3,6H2,1-2H3,(H2,14,17,20);2-3,6-8,19H,4H2,1H3,(H,15,18,21);2-3,6,8-9,18H,4-5H2,1H3,(H,15,19,20);3-4,7-9,19H,2,5H2,1H3,(H,15,18,20);1-2,6-8,18-19H,3-4H2,(H2,12,15,20);1-2,5-7,18H,3H2,(H,19,20)(H,14,17,21);1-2,6-8,17,19H,3-4H2,(H,14,18,20)/t8-,10+,11+,15-;7-,9+,10+,12-;6-,7+,8-,11+;6-,8+,9+,11+;7-,8+,9-,11+;6-,7+,8-,10-;5-,6+,7-,10+;6-,7+,8-,10-/m00101111/s1/i;3D2;;;2D2;4D2;;4D2
InChIKeyQVILKXXNAAOSGL-AOONEHSXSA-N
MW2518.18 g/mol
LogP-0.69
Rot. Bonds32

About 4-amino-1-[(2R,3R,4R,5R)-5-(azidomethyl)-5-(1,1-dideuterioethyl)-3-fluoro-4-methyloxolan-2-yl]pyrimidin-2-one;4-amino-1-[(2R,3R,4R,5R)-5-(azidomethyl)-5-[dideuterio(hydroxy)methyl]-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one;1-[(2R,3R,4R,5S)-5-(azidomethyl)-5-(1,1-dideuterioethyl)-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,3R,4R,5R)-5-(azidomethyl)-5-[dideuterio(hydroxy)methyl]-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione;(2S,3R,4R,5R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolane-2-carboxylic acid;1-[(2R,3R,4R,5R)-5-(azidomethyl)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrimidine-2,4-dione;tert-butyl (2R,3R,4R,5R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-methyloxolane-2-carboxylate;methyl (2S,3R,4R,5R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolane-2-carboxylate

4-amino-1-[(2R,3R,4R,5R)-5-(azidomethyl)-5-(1,1-dideuterioethyl)-3-fluoro-4-methyloxolan-2-yl]pyrimidin-2-one;4-amino-1-[(2R,3R,4R,5R)-5-(azidomethyl)-5-[dideuterio(hydroxy)methyl]-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one;1-[(2R,3R,4R,5S)-5-(azidomethyl)-5-(1,1-dideuterioethyl)-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,3R,4R,5R)-5-(azidomethyl)-5-[dideuterio(hydroxy)methyl]-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione;(2S,3R,4R,5R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolane-2-carboxylic acid;1-[(2R,3R,4R,5R)-5-(azidomethyl)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrimidine-2,4-dione;tert-butyl (2R,3R,4R,5R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-methyloxolane-2-carboxylate;methyl (2S,3R,4R,5R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolane-2-carboxylate (PubChem CID 160529418) has the molecular formula C90H112F8N42O36 and a molecular weight of 2518.18 g/mol. Its IUPAC name is 4-amino-1-[(2R,3R,4R,5R)-5-(azidomethyl)-5-(1,1-dideuterioethyl)-3-fluoro-4-methyloxolan-2-yl]pyrimidin-2-one;4-amino-1-[(2R,3R,4R,5R)-5-(azidomethyl)-5-[dideuterio(hydroxy)methyl]-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one;1-[(2R,3R,4R,5S)-5-(azidomethyl)-5-(1,1-dideuterioethyl)-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,3R,4R,5R)-5-(azidomethyl)-5-[dideuterio(hydroxy)methyl]-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione;(2S,3R,4R,5R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolane-2-carboxylic acid;1-[(2R,3R,4R,5R)-5-(azidomethyl)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrimidine-2,4-dione;tert-butyl (2R,3R,4R,5R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-methyloxolane-2-carboxylate;methyl (2S,3R,4R,5R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolane-2-carboxylate.

Molecular Properties

Compound Name4-amino-1-[(2R,3R,4R,5R)-5-(azidomethyl)-5-(1,1-dideuterioethyl)-3-fluoro-4-methyloxolan-2-yl]pyrimidin-2-one;4-amino-1-[(2R,3R,4R,5R)-5-(azidomethyl)-5-[dideuterio(hydroxy)methyl]-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one;1-[(2R,3R,4R,5S)-5-(azidomethyl)-5-(1,1-dideuterioethyl)-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,3R,4R,5R)-5-(azidomethyl)-5-[dideuterio(hydroxy)methyl]-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione;(2S,3R,4R,5R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolane-2-carboxylic acid;1-[(2R,3R,4R,5R)-5-(azidomethyl)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrimidine-2,4-dione;tert-butyl (2R,3R,4R,5R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-methyloxolane-2-carboxylate;methyl (2S,3R,4R,5R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolane-2-carboxylate
PubChem CID160529418
Molecular FormulaC90H112F8N42O36
Molecular Weight2518.18 g/mol
Exact Mass2516.86
IUPAC Name4-amino-1-[(2R,3R,4R,5R)-5-(azidomethyl)-5-(1,1-dideuterioethyl)-3-fluoro-4-methyloxolan-2-yl]pyrimidin-2-one;4-amino-1-[(2R,3R,4R,5R)-5-(azidomethyl)-5-[dideuterio(hydroxy)methyl]-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one;1-[(2R,3R,4R,5S)-5-(azidomethyl)-5-(1,1-dideuterioethyl)-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,3R,4R,5R)-5-(azidomethyl)-5-[dideuterio(hydroxy)methyl]-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione;(2S,3R,4R,5R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolane-2-carboxylic acid;1-[(2R,3R,4R,5R)-5-(azidomethyl)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrimidine-2,4-dione;tert-butyl (2R,3R,4R,5R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-methyloxolane-2-carboxylate;methyl (2S,3R,4R,5R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolane-2-carboxylate
SMILESCOC(=O)[C@@]1(CN=[N+]=[N-])O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](F)[C@@H]1O.C[C@H]1[C@@H](F)[C@H](n2ccc(=O)[nH]c2=O)O[C@@]1(CO)CN=[N+]=[N-].C[C@H]1[C@@H](F)[C@H](n2ccc(=O)[nH]c2=O)O[C@]1(CN=[N+]=[N-])C(=O)OC(C)(C)C.[2H]C([2H])(C)[C@@]1(CN=[N+]=[N-])O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](F)[C@@H]1O.[2H]C([2H])(C)[C@@]1(CN=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](F)[C@@H]1C.[2H]C([2H])(O)[C@@]1(CN=[N+]=[N-])O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](F)[C@@H]1O.[2H]C([2H])(O)[C@@]1(CN=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](F)[C@@H]1O.[N-]=[N+]=NC[C@]1(C(=O)O)O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](F)[C@@H]1O
InChIInChI=1S/C15H20FN5O5.C12H17FN6O2.C11H12FN5O6.2C11H14FN5O4.C10H13FN6O4.C10H10FN5O6.C10H12FN5O5/c1-8-10(16)11(21-6-5-9(22)19-13(21)24)25-15(8,7-18-20-17)12(23)26-14(2,3)4;1-3-12(6-16-18-15)7(2)9(13)10(21-12)19-5-4-8(14)17-11(19)20;1-22-9(20)11(4-14-16-13)7(19)6(12)8(23-11)17-3-2-5(18)15-10(17)21;1-6-8(12)9(17-3-2-7(19)15-10(17)20)21-11(6,5-18)4-14-16-13;1-2-11(5-14-16-13)8(19)7(12)9(21-11)17-4-3-6(18)15-10(17)20;11-6-7(19)10(4-18,3-14-16-13)21-8(6)17-2-1-5(12)15-9(17)20;11-5-6(18)10(8(19)20,3-13-15-12)22-7(5)16-2-1-4(17)14-9(16)21;11-6-7(19)10(4-17,3-13-15-12)21-8(6)16-2-1-5(18)14-9(16)20/h5-6,8,10-11H,7H2,1-4H3,(H,19,22,24);4-5,7,9-10H,3,6H2,1-2H3,(H2,14,17,20);2-3,6-8,19H,4H2,1H3,(H,15,18,21);2-3,6,8-9,18H,4-5H2,1H3,(H,15,19,20);3-4,7-9,19H,2,5H2,1H3,(H,15,18,20);1-2,6-8,18-19H,3-4H2,(H2,12,15,20);1-2,5-7,18H,3H2,(H,19,20)(H,14,17,21);1-2,6-8,17,19H,3-4H2,(H,14,18,20)/t8-,10+,11+,15-;7-,9+,10+,12-;6-,7+,8-,11+;6-,8+,9+,11+;7-,8+,9-,11+;6-,7+,8-,10-;5-,6+,7-,10+;6-,7+,8-,10-/m00101111/s1/i;3D2;;;2D2;4D2;;4D2
InChIKeyQVILKXXNAAOSGL-AOONEHSXSA-N
XLogP-0.69
TPSA1166.64 Ų
H-Bond Donors17
H-Bond Acceptors55
Rotatable Bonds32
Heavy Atoms176
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002518.18
LogP ≤ 5-0.69
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1055

Analyze 4-amino-1-[(2R,3R,4R,5R)-5-(azidomethyl)-5-(1,1-dideuterioethyl)-3-fluoro-4-methyloxolan-2-yl]pyrimidin-2-one;4-amino-1-[(2R,3R,4R,5R)-5-(azidomethyl)-5-[dideuterio(hydroxy)methyl]-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one;1-[(2R,3R,4R,5S)-5-(azidomethyl)-5-(1,1-dideuterioethyl)-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,3R,4R,5R)-5-(azidomethyl)-5-[dideuterio(hydroxy)methyl]-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione;(2S,3R,4R,5R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolane-2-carboxylic acid;1-[(2R,3R,4R,5R)-5-(azidomethyl)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrimidine-2,4-dione;tert-butyl (2R,3R,4R,5R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-methyloxolane-2-carboxylate;methyl (2S,3R,4R,5R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolane-2-carboxylate with MolForge

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Related Compounds

4-amino-1-[(2R,3R,4R,5R)-5-(azidomethyl)-5-(1,1-dideuterioethyl)-3-fluoro-4-methyloxolan-2-yl]pyrimidin-2-one;4-amino-1-[(2R,3R,4R,5R)-5-(azidomethyl)-5-[dideuterio(hydroxy)methyl]-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one;1-[(2R,3R,4R,5R)-5-(azidomethyl)-5-(1,1-dideuterioethyl)-3-fluoro-4-methyloxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,3R,4R,5R)-5-(azidomethyl)-5-[dideuterio(hydroxy)methyl]-3-fluoro-4-methyloxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,3R,4R,5R)-5-(azidomethyl)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrimidine-2,4-dione;butyl (2R,3R,4R,5R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-methyloxolane-2-carboxylate
CID 157343948
4-amino-1-[(2R,3R,4R,5R)-5-(azidomethyl)-5-(1,1-dideuterioethyl)-3-fluoro-4-methyloxolan-2-yl]pyrimidin-2-one;4-amino-1-[(2R,3R,4R,5R)-5-(azidomethyl)-5-[dideuterio(hydroxy)methyl]-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one
CID 157261634
4-amino-1-[(2R,3R,4R,5R)-5-(1-azidoethenyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 155149152
1-[(3R,4R,5R)-5-ethyl-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 126502403
CID 158851229
CID 158851229
S-[2-[[(2R,3R,4R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
CID 118596031
S-[2-[[(2R,3R,4R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate
CID 118596032
1-[(2R,3S,4S,5R)-5-(azidomethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 129152351
1-[(2R,3S,4R,5R)-5-ethyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 121431962
4-amino-1-[(2R,3S,4R,5R)-5-(2-azidoethoxy)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 155466139
4-amino-1-[5-butyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 78137269
4-amino-1-[(2R,3S,4R,5S)-5-ethyl-3-fluoro-4-methyl-5-propa-1,2-dienyloxolan-2-yl]pyrimidin-2-one;(2R,3R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-fluoro-3-methyloxolane-2-carbaldehyde;1-[(2R,3S,4R,5R)-5-ethyl-5-ethynyl-3-fluoro-4-methyloxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,3S,4R,5R)-5-ethyl-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,3S,4R,5S)-5-ethyl-3-fluoro-4-methyl-5-propa-1,2-dienyloxolan-2-yl]pyrimidine-2,4-dione
CID 158373177

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,3R,4R,5R)-5-(azidomethyl)-5-(1,1-dideuterioethyl)-3-fluoro-4-methyloxolan-2-yl]pyrimidin-2-one;4-amino-1-[(2R,3R,4R,5R)-5-(azidomethyl)-5-[dideuterio(hydroxy)methyl]-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one;1-[(2R,3R,4R,5S)-5-(azidomethyl)-5-(1,1-dideuterioethyl)-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,3R,4R,5R)-5-(azidomethyl)-5-[dideuterio(hydroxy)methyl]-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione;(2S,3R,4R,5R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolane-2-carboxylic acid;1-[(2R,3R,4R,5R)-5-(azidomethyl)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrimidine-2,4-dione;tert-butyl (2R,3R,4R,5R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-methyloxolane-2-carboxylate;methyl (2S,3R,4R,5R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolane-2-carboxylate?
The IUPAC name of 4-amino-1-[(2R,3R,4R,5R)-5-(azidomethyl)-5-(1,1-dideuterioethyl)-3-fluoro-4-methyloxolan-2-yl]pyrimidin-2-one;4-amino-1-[(2R,3R,4R,5R)-5-(azidomethyl)-5-[dideuterio(hydroxy)methyl]-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one;1-[(2R,3R,4R,5S)-5-(azidomethyl)-5-(1,1-dideuterioethyl)-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,3R,4R,5R)-5-(azidomethyl)-5-[dideuterio(hydroxy)methyl]-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione;(2S,3R,4R,5R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolane-2-carboxylic acid;1-[(2R,3R,4R,5R)-5-(azidomethyl)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrimidine-2,4-dione;tert-butyl (2R,3R,4R,5R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-methyloxolane-2-carboxylate;methyl (2S,3R,4R,5R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolane-2-carboxylate (CID 160529418) is 4-amino-1-[(2R,3R,4R,5R)-5-(azidomethyl)-5-(1,1-dideuterioethyl)-3-fluoro-4-methyloxolan-2-yl]pyrimidin-2-one;4-amino-1-[(2R,3R,4R,5R)-5-(azidomethyl)-5-[dideuterio(hydroxy)methyl]-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one;1-[(2R,3R,4R,5S)-5-(azidomethyl)-5-(1,1-dideuterioethyl)-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,3R,4R,5R)-5-(azidomethyl)-5-[dideuterio(hydroxy)methyl]-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione;(2S,3R,4R,5R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolane-2-carboxylic acid;1-[(2R,3R,4R,5R)-5-(azidomethyl)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrimidine-2,4-dione;tert-butyl (2R,3R,4R,5R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-methyloxolane-2-carboxylate;methyl (2S,3R,4R,5R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolane-2-carboxylate.
What is the SMILES notation for 4-amino-1-[(2R,3R,4R,5R)-5-(azidomethyl)-5-(1,1-dideuterioethyl)-3-fluoro-4-methyloxolan-2-yl]pyrimidin-2-one;4-amino-1-[(2R,3R,4R,5R)-5-(azidomethyl)-5-[dideuterio(hydroxy)methyl]-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one;1-[(2R,3R,4R,5S)-5-(azidomethyl)-5-(1,1-dideuterioethyl)-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,3R,4R,5R)-5-(azidomethyl)-5-[dideuterio(hydroxy)methyl]-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione;(2S,3R,4R,5R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolane-2-carboxylic acid;1-[(2R,3R,4R,5R)-5-(azidomethyl)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrimidine-2,4-dione;tert-butyl (2R,3R,4R,5R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-methyloxolane-2-carboxylate;methyl (2S,3R,4R,5R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolane-2-carboxylate?
The canonical SMILES for 4-amino-1-[(2R,3R,4R,5R)-5-(azidomethyl)-5-(1,1-dideuterioethyl)-3-fluoro-4-methyloxolan-2-yl]pyrimidin-2-one;4-amino-1-[(2R,3R,4R,5R)-5-(azidomethyl)-5-[dideuterio(hydroxy)methyl]-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one;1-[(2R,3R,4R,5S)-5-(azidomethyl)-5-(1,1-dideuterioethyl)-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,3R,4R,5R)-5-(azidomethyl)-5-[dideuterio(hydroxy)methyl]-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione;(2S,3R,4R,5R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolane-2-carboxylic acid;1-[(2R,3R,4R,5R)-5-(azidomethyl)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrimidine-2,4-dione;tert-butyl (2R,3R,4R,5R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-methyloxolane-2-carboxylate;methyl (2S,3R,4R,5R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolane-2-carboxylate is COC(=O)[C@@]1(CN=[N+]=[N-])O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](F)[C@@H]1O.C[C@H]1[C@@H](F)[C@H](n2ccc(=O)[nH]c2=O)O[C@@]1(CO)CN=[N+]=[N-].C[C@H]1[C@@H](F)[C@H](n2ccc(=O)[nH]c2=O)O[C@]1(CN=[N+]=[N-])C(=O)OC(C)(C)C.[2H]C([2H])(C)[C@@]1(CN=[N+]=[N-])O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](F)[C@@H]1O.[2H]C([2H])(C)[C@@]1(CN=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](F)[C@@H]1C.[2H]C([2H])(O)[C@@]1(CN=[N+]=[N-])O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](F)[C@@H]1O.[2H]C([2H])(O)[C@@]1(CN=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](F)[C@@H]1O.[N-]=[N+]=NC[C@]1(C(=O)O)O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](F)[C@@H]1O.
What is the InChIKey of 4-amino-1-[(2R,3R,4R,5R)-5-(azidomethyl)-5-(1,1-dideuterioethyl)-3-fluoro-4-methyloxolan-2-yl]pyrimidin-2-one;4-amino-1-[(2R,3R,4R,5R)-5-(azidomethyl)-5-[dideuterio(hydroxy)methyl]-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one;1-[(2R,3R,4R,5S)-5-(azidomethyl)-5-(1,1-dideuterioethyl)-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,3R,4R,5R)-5-(azidomethyl)-5-[dideuterio(hydroxy)methyl]-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione;(2S,3R,4R,5R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolane-2-carboxylic acid;1-[(2R,3R,4R,5R)-5-(azidomethyl)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrimidine-2,4-dione;tert-butyl (2R,3R,4R,5R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-methyloxolane-2-carboxylate;methyl (2S,3R,4R,5R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolane-2-carboxylate?
The InChIKey is QVILKXXNAAOSGL-AOONEHSXSA-N. The full InChI is InChI=1S/C15H20FN5O5.C12H17FN6O2.C11H12FN5O6.2C11H14FN5O4.C10H13FN6O4.C10H10FN5O6.C10H12FN5O5/c1-8-10(16)11(21-6-5-9(22)19-13(21)24)25-15(8,7-18-20-17)12(23)26-14(2,3)4;1-3-12(6-16-18-15)7(2)9(13)10(21-12)19-5-4-8(14)17-11(19)20;1-22-9(20)11(4-14-16-13)7(19)6(12)8(23-11)17-3-2-5(18)15-10(17)21;1-6-8(12)9(17-3-2-7(19)15-10(17)20)21-11(6,5-18)4-14-16-13;1-2-11(5-14-16-13)8(19)7(12)9(21-11)17-4-3-6(18)15-10(17)20;11-6-7(19)10(4-18,3-14-16-13)21-8(6)17-2-1-5(12)15-9(17)20;11-5-6(18)10(8(19)20,3-13-15-12)22-7(5)16-2-1-4(17)14-9(16)21;11-6-7(19)10(4-17,3-13-15-12)21-8(6)16-2-1-5(18)14-9(16)20/h5-6,8,10-11H,7H2,1-4H3,(H,19,22,24);4-5,7,9-10H,3,6H2,1-2H3,(H2,14,17,20);2-3,6-8,19H,4H2,1H3,(H,15,18,21);2-3,6,8-9,18H,4-5H2,1H3,(H,15,19,20);3-4,7-9,19H,2,5H2,1H3,(H,15,18,20);1-2,6-8,18-19H,3-4H2,(H2,12,15,20);1-2,5-7,18H,3H2,(H,19,20)(H,14,17,21);1-2,6-8,17,19H,3-4H2,(H,14,18,20)/t8-,10+,11+,15-;7-,9+,10+,12-;6-,7+,8-,11+;6-,8+,9+,11+;7-,8+,9-,11+;6-,7+,8-,10-;5-,6+,7-,10+;6-,7+,8-,10-/m00101111/s1/i;3D2;;;2D2;4D2;;4D2.
What are the key properties of 4-amino-1-[(2R,3R,4R,5R)-5-(azidomethyl)-5-(1,1-dideuterioethyl)-3-fluoro-4-methyloxolan-2-yl]pyrimidin-2-one;4-amino-1-[(2R,3R,4R,5R)-5-(azidomethyl)-5-[dideuterio(hydroxy)methyl]-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one;1-[(2R,3R,4R,5S)-5-(azidomethyl)-5-(1,1-dideuterioethyl)-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,3R,4R,5R)-5-(azidomethyl)-5-[dideuterio(hydroxy)methyl]-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione;(2S,3R,4R,5R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolane-2-carboxylic acid;1-[(2R,3R,4R,5R)-5-(azidomethyl)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrimidine-2,4-dione;tert-butyl (2R,3R,4R,5R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-methyloxolane-2-carboxylate;methyl (2S,3R,4R,5R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolane-2-carboxylate?
4-amino-1-[(2R,3R,4R,5R)-5-(azidomethyl)-5-(1,1-dideuterioethyl)-3-fluoro-4-methyloxolan-2-yl]pyrimidin-2-one;4-amino-1-[(2R,3R,4R,5R)-5-(azidomethyl)-5-[dideuterio(hydroxy)methyl]-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one;1-[(2R,3R,4R,5S)-5-(azidomethyl)-5-(1,1-dideuterioethyl)-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,3R,4R,5R)-5-(azidomethyl)-5-[dideuterio(hydroxy)methyl]-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione;(2S,3R,4R,5R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolane-2-carboxylic acid;1-[(2R,3R,4R,5R)-5-(azidomethyl)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrimidine-2,4-dione;tert-butyl (2R,3R,4R,5R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-methyloxolane-2-carboxylate;methyl (2S,3R,4R,5R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolane-2-carboxylate has a molecular weight of 2518.18 g/mol, XLogP of -0.69, 32 rotatable bonds, 17 hydrogen bond donors, and 55 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,3R,4R,5R)-5-(azidomethyl)-5-(1,1-dideuterioethyl)-3-fluoro-4-methyloxolan-2-yl]pyrimidin-2-one;4-amino-1-[(2R,3R,4R,5R)-5-(azidomethyl)-5-[dideuterio(hydroxy)methyl]-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one;1-[(2R,3R,4R,5S)-5-(azidomethyl)-5-(1,1-dideuterioethyl)-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,3R,4R,5R)-5-(azidomethyl)-5-[dideuterio(hydroxy)methyl]-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione;(2S,3R,4R,5R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolane-2-carboxylic acid;1-[(2R,3R,4R,5R)-5-(azidomethyl)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrimidine-2,4-dione;tert-butyl (2R,3R,4R,5R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-methyloxolane-2-carboxylate;methyl (2S,3R,4R,5R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolane-2-carboxylate is sourced from PubChem (CID 160529418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).