4-amino-1-[(2R,4S,5R)-3-chloro-5-[dideuterio(hydroxy)methyl]-3-(3-fluoroprop-1-ynyl)-4-hydroxyoxolan-2-yl]pyrimidin-2-one;4-amino-1-[(2R,4S,5R)-3-chloro-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one;4-amino-1-[(2R,4S,5R)-3-chloro-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methylpyrimidin-2-one;4-amino-1-[(2R,4S,5R)-3-chloro-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;4-amino-1-[(2R,4S,5R)-3-chloro-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;5-amino-2-[(2R,4S,5R)-3-chloro-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazin-3-one

C71H77Cl6F7N20O24 — CID 158836072

IUPAC4-amino-1-[(2R,4S,5R)-3-chloro-5-[dideuterio(hydroxy)methyl]-3-(3-fluoroprop-1-ynyl)-4-hydroxyoxolan-2-yl]pyrimidin-2-one;4-amino-1-[(2R,4S,5R)-3-chloro-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one;4-amino-1-[(2R,4S,5R)-3-chloro-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methylpyrimidin-2-one;4-amino-1-[(2R,4S,5R)-3-chloro-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;4-amino-1-[(2R,4S,5R)-3-chloro-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;5-amino-2-[(2R,4S,5R)-3-chloro-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazin-3-one
SMILESCc1cc(N)nc(=O)n1[C@@H]1O[C@H](CO)[C@H](O)C1(Cl)C#CCF.Nc1ccn([C@@H]2O[C@H](CO)[C@H](O)C2(Cl)C#CCF)c(=O)n1.Nc1cnn([C@@H]2O[C@H](CO)[C@H](O)C2(Cl)C#CCF)c(=O)n1.Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@H](O)C2(Cl)C#CCF)cc1F.Nc1ncn([C@@H]2O[C@H](CO)[C@H](O)C2(Cl)C#CCF)c(=O)n1.[2H]C([2H])(O)[C@H]1O[C@@H](n2ccc(N)nc2=O)C(Cl)(C#CCF)[C@H]1O
InChIInChI=1S/C13H15ClFN3O4.C12H12ClF2N3O4.2C12H13ClFN3O4.2C11H12ClFN4O4/c1-7-5-9(16)17-12(21)18(7)11-13(14,3-2-4-15)10(20)8(6-19)22-11;13-12(2-1-3-14)8(20)7(5-19)22-10(12)18-4-6(15)9(16)17-11(18)21;2*13-12(3-1-4-14)9(19)7(6-18)21-10(12)17-5-2-8(15)16-11(17)20;12-11(2-1-3-13)8(19)6(5-18)21-9(11)17-10(20)16-7(14)4-15-17;12-11(2-1-3-13)7(19)6(4-18)21-8(11)17-5-15-9(14)16-10(17)20/h5,8,10-11,19-20H,4,6H2,1H3,(H2,16,17,21);4,7-8,10,19-20H,3,5H2,(H2,16,17,21);2*2,5,7,9-10,18-19H,4,6H2,(H2,15,16,20);4,6,8-9,18-19H,3,5H2,(H2,14,16,20);5-8,18-19H,3-4H2,(H2,14,16,20)/t8-,10+,11-,13?;7-,8+,10-,12?;2*7-,9+,10-,12?;6-,8+,9-,11?;6-,7+,8-,11?/m111111/s1/i;;6D2;;;
InChIKeyIXQQJCGNRYJUBC-NESKTXGISA-N
MW1942.23 g/mol
LogP-6.60
Rot. Bonds12

About 4-amino-1-[(2R,4S,5R)-3-chloro-5-[dideuterio(hydroxy)methyl]-3-(3-fluoroprop-1-ynyl)-4-hydroxyoxolan-2-yl]pyrimidin-2-one;4-amino-1-[(2R,4S,5R)-3-chloro-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one;4-amino-1-[(2R,4S,5R)-3-chloro-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methylpyrimidin-2-one;4-amino-1-[(2R,4S,5R)-3-chloro-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;4-amino-1-[(2R,4S,5R)-3-chloro-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;5-amino-2-[(2R,4S,5R)-3-chloro-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazin-3-one

4-amino-1-[(2R,4S,5R)-3-chloro-5-[dideuterio(hydroxy)methyl]-3-(3-fluoroprop-1-ynyl)-4-hydroxyoxolan-2-yl]pyrimidin-2-one;4-amino-1-[(2R,4S,5R)-3-chloro-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one;4-amino-1-[(2R,4S,5R)-3-chloro-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methylpyrimidin-2-one;4-amino-1-[(2R,4S,5R)-3-chloro-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;4-amino-1-[(2R,4S,5R)-3-chloro-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;5-amino-2-[(2R,4S,5R)-3-chloro-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazin-3-one (PubChem CID 158836072) has the molecular formula C71H77Cl6F7N20O24 and a molecular weight of 1942.23 g/mol. Its IUPAC name is 4-amino-1-[(2R,4S,5R)-3-chloro-5-[dideuterio(hydroxy)methyl]-3-(3-fluoroprop-1-ynyl)-4-hydroxyoxolan-2-yl]pyrimidin-2-one;4-amino-1-[(2R,4S,5R)-3-chloro-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one;4-amino-1-[(2R,4S,5R)-3-chloro-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methylpyrimidin-2-one;4-amino-1-[(2R,4S,5R)-3-chloro-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;4-amino-1-[(2R,4S,5R)-3-chloro-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;5-amino-2-[(2R,4S,5R)-3-chloro-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazin-3-one.

Molecular Properties

Compound Name4-amino-1-[(2R,4S,5R)-3-chloro-5-[dideuterio(hydroxy)methyl]-3-(3-fluoroprop-1-ynyl)-4-hydroxyoxolan-2-yl]pyrimidin-2-one;4-amino-1-[(2R,4S,5R)-3-chloro-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one;4-amino-1-[(2R,4S,5R)-3-chloro-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methylpyrimidin-2-one;4-amino-1-[(2R,4S,5R)-3-chloro-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;4-amino-1-[(2R,4S,5R)-3-chloro-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;5-amino-2-[(2R,4S,5R)-3-chloro-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazin-3-one
PubChem CID158836072
Molecular FormulaC71H77Cl6F7N20O24
Molecular Weight1942.23 g/mol
Exact Mass1938.36
IUPAC Name4-amino-1-[(2R,4S,5R)-3-chloro-5-[dideuterio(hydroxy)methyl]-3-(3-fluoroprop-1-ynyl)-4-hydroxyoxolan-2-yl]pyrimidin-2-one;4-amino-1-[(2R,4S,5R)-3-chloro-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one;4-amino-1-[(2R,4S,5R)-3-chloro-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methylpyrimidin-2-one;4-amino-1-[(2R,4S,5R)-3-chloro-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;4-amino-1-[(2R,4S,5R)-3-chloro-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;5-amino-2-[(2R,4S,5R)-3-chloro-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazin-3-one
SMILESCc1cc(N)nc(=O)n1[C@@H]1O[C@H](CO)[C@H](O)C1(Cl)C#CCF.Nc1ccn([C@@H]2O[C@H](CO)[C@H](O)C2(Cl)C#CCF)c(=O)n1.Nc1cnn([C@@H]2O[C@H](CO)[C@H](O)C2(Cl)C#CCF)c(=O)n1.Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@H](O)C2(Cl)C#CCF)cc1F.Nc1ncn([C@@H]2O[C@H](CO)[C@H](O)C2(Cl)C#CCF)c(=O)n1.[2H]C([2H])(O)[C@H]1O[C@@H](n2ccc(N)nc2=O)C(Cl)(C#CCF)[C@H]1O
InChIInChI=1S/C13H15ClFN3O4.C12H12ClF2N3O4.2C12H13ClFN3O4.2C11H12ClFN4O4/c1-7-5-9(16)17-12(21)18(7)11-13(14,3-2-4-15)10(20)8(6-19)22-11;13-12(2-1-3-14)8(20)7(5-19)22-10(12)18-4-6(15)9(16)17-11(18)21;2*13-12(3-1-4-14)9(19)7(6-18)21-10(12)17-5-2-8(15)16-11(17)20;12-11(2-1-3-13)8(19)6(5-18)21-9(11)17-10(20)16-7(14)4-15-17;12-11(2-1-3-13)7(19)6(4-18)21-8(11)17-5-15-9(14)16-10(17)20/h5,8,10-11,19-20H,4,6H2,1H3,(H2,16,17,21);4,7-8,10,19-20H,3,5H2,(H2,16,17,21);2*2,5,7,9-10,18-19H,4,6H2,(H2,15,16,20);4,6,8-9,18-19H,3,5H2,(H2,14,16,20);5-8,18-19H,3-4H2,(H2,14,16,20)/t8-,10+,11-,13?;7-,8+,10-,12?;2*7-,9+,10-,12?;6-,8+,9-,11?;6-,7+,8-,11?/m111111/s1/i;;6D2;;;
InChIKeyIXQQJCGNRYJUBC-NESKTXGISA-N
XLogP-6.60
TPSA689.38 Ų
H-Bond Donors18
H-Bond Acceptors44
Rotatable Bonds12
Heavy Atoms128
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001942.23
LogP ≤ 5-6.60
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1044

Computed Properties (RDKit)

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

Analyze 4-amino-1-[(2R,4S,5R)-3-chloro-5-[dideuterio(hydroxy)methyl]-3-(3-fluoroprop-1-ynyl)-4-hydroxyoxolan-2-yl]pyrimidin-2-one;4-amino-1-[(2R,4S,5R)-3-chloro-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one;4-amino-1-[(2R,4S,5R)-3-chloro-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methylpyrimidin-2-one;4-amino-1-[(2R,4S,5R)-3-chloro-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;4-amino-1-[(2R,4S,5R)-3-chloro-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;5-amino-2-[(2R,4S,5R)-3-chloro-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazin-3-one with MolForge

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Launch Full Analysis

Related Compounds

4-amino-5-chloro-1-[(2R,3R,4R,5R)-3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;4-amino-1-[(2R,3R,4R,5R)-3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one;4-amino-1-[(2R,3R,4R,5R)-3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;4-amino-1-[(2R,3R,4R,5R)-3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;5-amino-2-[(2R,3R,4R,5R)-3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazin-3-one
CID 158315708
4-amino-1-[(2R,4S,5R)-3-ethynyl-3,4-dihydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]-5-fluoropyrimidin-2-one;4-amino-1-[(2R,4S,5R)-3-ethynyl-3,4-dihydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-5-fluoropyrimidin-2-one;4-amino-1-[(2R,4S,5R)-3-ethynyl-3,4-dihydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]-6-methylpyrimidin-2-one;4-amino-1-[(2R,4S,5R)-3-ethynyl-3,4-dihydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-6-methylpyrimidin-2-one;4-amino-1-[(2R,4S,5R)-3-ethynyl-3,4-dihydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]-1,3,5-triazin-2-one;5-amino-2-[(2R,4S,5R)-3-ethynyl-3,4-dihydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]-1,2,4-triazin-3-one;5-amino-2-[(2R,4S,5R)-3-ethynyl-3,4-dihydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-1,2,4-triazin-3-one
CID 160712724
4-amino-1-[3-chloro-3-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methylpyrimidin-2-one
CID 145393307
4-amino-1-[(4R)-3-amino-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 145393139
4-amino-1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;4-amino-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;4-amino-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one
CID 160988595
4-amino-1-[(2R,3R,4R,5R)-3-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 24885222
4-amino-1-[(2R,3R,4S,5R)-3-amino-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
CID 66576269
4-amino-1-[3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methylpyrimidin-2-one
CID 145393205
4-amino-1-[(2R,3S,4R,5R)-4-deuterio-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 175725100
4-amino-1-[(3S,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
CID 58855695
4-amino-1-[(2R,4R,5S)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 6093357
4-amino-1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 11054511

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,4S,5R)-3-chloro-5-[dideuterio(hydroxy)methyl]-3-(3-fluoroprop-1-ynyl)-4-hydroxyoxolan-2-yl]pyrimidin-2-one;4-amino-1-[(2R,4S,5R)-3-chloro-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one;4-amino-1-[(2R,4S,5R)-3-chloro-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methylpyrimidin-2-one;4-amino-1-[(2R,4S,5R)-3-chloro-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;4-amino-1-[(2R,4S,5R)-3-chloro-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;5-amino-2-[(2R,4S,5R)-3-chloro-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazin-3-one?
The IUPAC name of 4-amino-1-[(2R,4S,5R)-3-chloro-5-[dideuterio(hydroxy)methyl]-3-(3-fluoroprop-1-ynyl)-4-hydroxyoxolan-2-yl]pyrimidin-2-one;4-amino-1-[(2R,4S,5R)-3-chloro-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one;4-amino-1-[(2R,4S,5R)-3-chloro-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methylpyrimidin-2-one;4-amino-1-[(2R,4S,5R)-3-chloro-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;4-amino-1-[(2R,4S,5R)-3-chloro-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;5-amino-2-[(2R,4S,5R)-3-chloro-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazin-3-one (CID 158836072) is 4-amino-1-[(2R,4S,5R)-3-chloro-5-[dideuterio(hydroxy)methyl]-3-(3-fluoroprop-1-ynyl)-4-hydroxyoxolan-2-yl]pyrimidin-2-one;4-amino-1-[(2R,4S,5R)-3-chloro-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one;4-amino-1-[(2R,4S,5R)-3-chloro-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methylpyrimidin-2-one;4-amino-1-[(2R,4S,5R)-3-chloro-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;4-amino-1-[(2R,4S,5R)-3-chloro-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;5-amino-2-[(2R,4S,5R)-3-chloro-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazin-3-one.
What is the SMILES notation for 4-amino-1-[(2R,4S,5R)-3-chloro-5-[dideuterio(hydroxy)methyl]-3-(3-fluoroprop-1-ynyl)-4-hydroxyoxolan-2-yl]pyrimidin-2-one;4-amino-1-[(2R,4S,5R)-3-chloro-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one;4-amino-1-[(2R,4S,5R)-3-chloro-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methylpyrimidin-2-one;4-amino-1-[(2R,4S,5R)-3-chloro-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;4-amino-1-[(2R,4S,5R)-3-chloro-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;5-amino-2-[(2R,4S,5R)-3-chloro-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazin-3-one?
The canonical SMILES for 4-amino-1-[(2R,4S,5R)-3-chloro-5-[dideuterio(hydroxy)methyl]-3-(3-fluoroprop-1-ynyl)-4-hydroxyoxolan-2-yl]pyrimidin-2-one;4-amino-1-[(2R,4S,5R)-3-chloro-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one;4-amino-1-[(2R,4S,5R)-3-chloro-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methylpyrimidin-2-one;4-amino-1-[(2R,4S,5R)-3-chloro-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;4-amino-1-[(2R,4S,5R)-3-chloro-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;5-amino-2-[(2R,4S,5R)-3-chloro-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazin-3-one is Cc1cc(N)nc(=O)n1[C@@H]1O[C@H](CO)[C@H](O)C1(Cl)C#CCF.Nc1ccn([C@@H]2O[C@H](CO)[C@H](O)C2(Cl)C#CCF)c(=O)n1.Nc1cnn([C@@H]2O[C@H](CO)[C@H](O)C2(Cl)C#CCF)c(=O)n1.Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@H](O)C2(Cl)C#CCF)cc1F.Nc1ncn([C@@H]2O[C@H](CO)[C@H](O)C2(Cl)C#CCF)c(=O)n1.[2H]C([2H])(O)[C@H]1O[C@@H](n2ccc(N)nc2=O)C(Cl)(C#CCF)[C@H]1O.
What is the InChIKey of 4-amino-1-[(2R,4S,5R)-3-chloro-5-[dideuterio(hydroxy)methyl]-3-(3-fluoroprop-1-ynyl)-4-hydroxyoxolan-2-yl]pyrimidin-2-one;4-amino-1-[(2R,4S,5R)-3-chloro-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one;4-amino-1-[(2R,4S,5R)-3-chloro-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methylpyrimidin-2-one;4-amino-1-[(2R,4S,5R)-3-chloro-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;4-amino-1-[(2R,4S,5R)-3-chloro-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;5-amino-2-[(2R,4S,5R)-3-chloro-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazin-3-one?
The InChIKey is IXQQJCGNRYJUBC-NESKTXGISA-N. The full InChI is InChI=1S/C13H15ClFN3O4.C12H12ClF2N3O4.2C12H13ClFN3O4.2C11H12ClFN4O4/c1-7-5-9(16)17-12(21)18(7)11-13(14,3-2-4-15)10(20)8(6-19)22-11;13-12(2-1-3-14)8(20)7(5-19)22-10(12)18-4-6(15)9(16)17-11(18)21;2*13-12(3-1-4-14)9(19)7(6-18)21-10(12)17-5-2-8(15)16-11(17)20;12-11(2-1-3-13)8(19)6(5-18)21-9(11)17-10(20)16-7(14)4-15-17;12-11(2-1-3-13)7(19)6(4-18)21-8(11)17-5-15-9(14)16-10(17)20/h5,8,10-11,19-20H,4,6H2,1H3,(H2,16,17,21);4,7-8,10,19-20H,3,5H2,(H2,16,17,21);2*2,5,7,9-10,18-19H,4,6H2,(H2,15,16,20);4,6,8-9,18-19H,3,5H2,(H2,14,16,20);5-8,18-19H,3-4H2,(H2,14,16,20)/t8-,10+,11-,13?;7-,8+,10-,12?;2*7-,9+,10-,12?;6-,8+,9-,11?;6-,7+,8-,11?/m111111/s1/i;;6D2;;;.
What are the key properties of 4-amino-1-[(2R,4S,5R)-3-chloro-5-[dideuterio(hydroxy)methyl]-3-(3-fluoroprop-1-ynyl)-4-hydroxyoxolan-2-yl]pyrimidin-2-one;4-amino-1-[(2R,4S,5R)-3-chloro-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one;4-amino-1-[(2R,4S,5R)-3-chloro-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methylpyrimidin-2-one;4-amino-1-[(2R,4S,5R)-3-chloro-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;4-amino-1-[(2R,4S,5R)-3-chloro-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;5-amino-2-[(2R,4S,5R)-3-chloro-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazin-3-one?
4-amino-1-[(2R,4S,5R)-3-chloro-5-[dideuterio(hydroxy)methyl]-3-(3-fluoroprop-1-ynyl)-4-hydroxyoxolan-2-yl]pyrimidin-2-one;4-amino-1-[(2R,4S,5R)-3-chloro-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one;4-amino-1-[(2R,4S,5R)-3-chloro-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methylpyrimidin-2-one;4-amino-1-[(2R,4S,5R)-3-chloro-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;4-amino-1-[(2R,4S,5R)-3-chloro-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;5-amino-2-[(2R,4S,5R)-3-chloro-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazin-3-one has a molecular weight of 1942.23 g/mol, XLogP of -6.60, 12 rotatable bonds, 18 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,4S,5R)-3-chloro-5-[dideuterio(hydroxy)methyl]-3-(3-fluoroprop-1-ynyl)-4-hydroxyoxolan-2-yl]pyrimidin-2-one;4-amino-1-[(2R,4S,5R)-3-chloro-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one;4-amino-1-[(2R,4S,5R)-3-chloro-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methylpyrimidin-2-one;4-amino-1-[(2R,4S,5R)-3-chloro-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;4-amino-1-[(2R,4S,5R)-3-chloro-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;5-amino-2-[(2R,4S,5R)-3-chloro-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazin-3-one is sourced from PubChem (CID 158836072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).