4-amino-1-[(2R,3R,4S,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;(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

C35H45F3N12O11 — CID 158305403

IUPAC4-amino-1-[(2R,3R,4S,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;(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
SMILESC#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.[2H]C([2H])(O)[C@@]1(CN=[N+]=[N-])O[C@@H](N2C=CC(N)=NC2=C)[C@H](F)[C@@H]1O
InChIInChI=1S/C13H17F2N3O3.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;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);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-;8-,9+,10-,11-;7-,8+,9-,11-/m111/s1/i;5D2;
InChIKeyGNAGOHJWWFSWGS-MUNPGBQHSA-N
MW868.82 g/mol
LogP-2.52
Rot. Bonds10

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)-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)-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 158305403) has the molecular formula C35H45F3N12O11 and a molecular weight of 868.82 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)-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 Name4-amino-1-[(2R,3R,4S,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;(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 CID158305403
Molecular FormulaC35H45F3N12O11
Molecular Weight868.82 g/mol
Exact Mass868.34
IUPAC Name4-amino-1-[(2R,3R,4S,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;(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
SMILESC#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.[2H]C([2H])(O)[C@@]1(CN=[N+]=[N-])O[C@@H](N2C=CC(N)=NC2=C)[C@H](F)[C@@H]1O
InChIInChI=1S/C13H17F2N3O3.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;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);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-;8-,9+,10-,11-;7-,8+,9-,11-/m111/s1/i;5D2;
InChIKeyGNAGOHJWWFSWGS-MUNPGBQHSA-N
XLogP-2.52
TPSA362.21 Ų
H-Bond Donors10
H-Bond Acceptors21
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500868.82
LogP ≤ 5-2.52
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1021

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'}

Analyze 4-amino-1-[(2R,3R,4S,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;(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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
(2R,3R,4R,5R)-5-(4-amino-5-deuterio-2-methylidenepyrimidin-1-yl)-2-(azidomethyl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;(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,3S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(azidomethyl)-2-(hydroxymethyl)oxolan-3-ol;(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile;(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)-2-methyloxolan-3-ol;(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)-2-prop-2-enyloxolan-3-ol;(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-ethynyl-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol;(2R,3S,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol;(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)-2-methyloxolan-3-ol
CID 158345563
4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)-5-prop-2-enyloxolan-2-yl]pyrimidin-2-one
CID 118012956
4-amino-1-[5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 22677587
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,4R,5R)-5-ethynyl-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 23519644
(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
4-amino-1-[3,4-dihydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 22677597
4-amino-1-[5-ethynyl-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
CID 58013879
4-amino-1-[(2R,3R,4R,5R)-3-fluoro-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 71621665
4-amino-1-[5-fluoro-4-hydroxy-3-(hydroxymethyl)-3-prop-2-enyl-2-oxabicyclo[3.1.0]hexan-6-yl]pyrimidin-2-one
CID 123135788
4-amino-1-[(2R,3S,4R,5R)-5-(2-azidoethoxy)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 155466139

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)-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)-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 158305403) 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)-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)-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)-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.[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)-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 GNAGOHJWWFSWGS-MUNPGBQHSA-N. The full InChI is InChI=1S/C13H17F2N3O3.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;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);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-;8-,9+,10-,11-;7-,8+,9-,11-/m111/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)-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)-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 868.82 g/mol, XLogP of -2.52, 10 rotatable bonds, 10 hydrogen bond donors, and 21 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)-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 158305403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).