[(2R,4S)-2-azido-3-benzoyloxy-4-fluoro-5-[4-[[(2S)-1-formyloxy-4-methylsulfanylbutan-2-yl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 3-chlorobenzoate;[(2S)-2-[[1-[(3S,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-methylsulfanylbutyl] formate;[(1R)-1-[[1-[(3S,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-methylsulfanylpropyl] formate;methyl (2S)-2-amino-4-methylsulfanylbutanoate;hydrochloride

C64H82Cl2F3N19O22S4 — CID 159358576

About [(2R,4S)-2-azido-3-benzoyloxy-4-fluoro-5-[4-[[(2S)-1-formyloxy-4-methylsulfanylbutan-2-yl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 3-chlorobenzoate;[(2S)-2-[[1-[(3S,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-methylsulfanylbutyl] formate;[(1R)-1-[[1-[(3S,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-methylsulfanylpropyl] formate;methyl (2S)-2-amino-4-methylsulfanylbutanoate;hydrochloride

[(2R,4S)-2-azido-3-benzoyloxy-4-fluoro-5-[4-[[(2S)-1-formyloxy-4-methylsulfanylbutan-2-yl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 3-chlorobenzoate;[(2S)-2-[[1-[(3S,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-methylsulfanylbutyl] formate;[(1R)-1-[[1-[(3S,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-methylsulfanylpropyl] formate;methyl (2S)-2-amino-4-methylsulfanylbutanoate;hydrochloride (PubChem CID 159358576) has the molecular formula C64H82Cl2F3N19O22S4 and a molecular weight of 1725.64 g/mol. Its IUPAC name is [(2R,4S)-2-azido-3-benzoyloxy-4-fluoro-5-[4-[[(2S)-1-formyloxy-4-methylsulfanylbutan-2-yl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 3-chlorobenzoate;[(2S)-2-[[1-[(3S,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-methylsulfanylbutyl] formate;[(1R)-1-[[1-[(3S,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-methylsulfanylpropyl] formate;methyl (2S)-2-amino-4-methylsulfanylbutanoate;hydrochloride.

Molecular Properties

• Compound Name: [(2R,4S)-2-azido-3-benzoyloxy-4-fluoro-5-[4-[[(2S)-1-formyloxy-4-methylsulfanylbutan-2-yl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 3-chlorobenzoate;[(2S)-2-[[1-[(3S,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-methylsulfanylbutyl] formate;[(1R)-1-[[1-[(3S,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-methylsulfanylpropyl] formate;methyl (2S)-2-amino-4-methylsulfanylbutanoate;hydrochloride
• PubChem CID: 159358576
• Molecular Formula: C64H82Cl2F3N19O22S4
• Molecular Weight: 1725.64 g/mol
• Exact Mass: 1723.41
• IUPAC Name: [(2R,4S)-2-azido-3-benzoyloxy-4-fluoro-5-[4-[[(2S)-1-formyloxy-4-methylsulfanylbutan-2-yl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 3-chlorobenzoate;[(2S)-2-[[1-[(3S,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-methylsulfanylbutyl] formate;[(1R)-1-[[1-[(3S,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-methylsulfanylpropyl] formate;methyl (2S)-2-amino-4-methylsulfanylbutanoate;hydrochloride
• SMILES: COC(=O)[C@@H](N)CCSC.CSCC[C@@H](COC=O)Nc1ccn(C2O[C@@](CO)(N=[N+]=[N-])C(O)[C@@H]2F)c(=O)n1.CSCC[C@@H](COC=O)Nc1ccn(C2O[C@@](COC(=O)c3cccc(Cl)c3)(N=[N+]=[N-])C(OC(=O)c3ccccc3)[C@@H]2F)c(=O)n1.CSCC[C@H](Nc1ccn(C2O[C@@](CO)(N=[N+]=[N-])C(O)[C@@H]2F)c(=O)n1)OC=O.Cl
• InChI: InChI=1S/C29H28ClFN6O8S.C15H21FN6O6S.C14H19FN6O6S.C6H13NO2S.ClH/c1-46-13-11-21(15-42-17-38)33-22-10-12-37(28(41)34-22)25-23(31)24(44-27(40)18-6-3-2-4-7-18)29(45-25,35-36-32)16-43-26(39)19-8-5-9-20(30)14-19;1-29-5-3-9(6-27-8-24)18-10-2-4-22(14(26)19-10)13-11(16)12(25)15(7-23,28-13)20-21-17;1-28-5-3-9(26-7-23)17-8-2-4-21(13(25)18-8)12-10(15)11(24)14(6-22,27-12)19-20-16;1-9-6(8)5(7)3-4-10-2;/h2-10,12,14,17,21,23-25H,11,13,15-16H2,1H3,(H,33,34,41);2,4,8-9,11-13,23,25H,3,5-7H2,1H3,(H,18,19,26);2,4,7,9-12,22,24H,3,5-6H2,1H3,(H,17,18,25);5H,3-4,7H2,1-2H3;1H/t21-,23-,24?,25?,29+;9-,11-,12?,13?,15+;9-,10+,11?,12?,14-;5-;/m0010./s1
• InChIKey: VTWWAWOXGUIXLN-CHRZVPKLSA-N
• XLogP: 5.53
• TPSA: 579.47 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 39
• Rotatable Bonds: 40
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1725.64
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-2-azido-3-benzoyloxy-4-fluoro-5-[4-[[(2S)-1-formyloxy-4-methylsulfanylbutan-2-yl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 3-chlorobenzoate;[(2S)-2-[[1-[(3S,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-methylsulfanylbutyl] formate;[(1R)-1-[[1-[(3S,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-methylsulfanylpropyl] formate;methyl (2S)-2-amino-4-methylsulfanylbutanoate;hydrochloride?

The IUPAC name of [(2R,4S)-2-azido-3-benzoyloxy-4-fluoro-5-[4-[[(2S)-1-formyloxy-4-methylsulfanylbutan-2-yl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 3-chlorobenzoate;[(2S)-2-[[1-[(3S,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-methylsulfanylbutyl] formate;[(1R)-1-[[1-[(3S,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-methylsulfanylpropyl] formate;methyl (2S)-2-amino-4-methylsulfanylbutanoate;hydrochloride (CID 159358576) is [(2R,4S)-2-azido-3-benzoyloxy-4-fluoro-5-[4-[[(2S)-1-formyloxy-4-methylsulfanylbutan-2-yl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 3-chlorobenzoate;[(2S)-2-[[1-[(3S,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-methylsulfanylbutyl] formate;[(1R)-1-[[1-[(3S,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-methylsulfanylpropyl] formate;methyl (2S)-2-amino-4-methylsulfanylbutanoate;hydrochloride.

What is the SMILES notation for [(2R,4S)-2-azido-3-benzoyloxy-4-fluoro-5-[4-[[(2S)-1-formyloxy-4-methylsulfanylbutan-2-yl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 3-chlorobenzoate;[(2S)-2-[[1-[(3S,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-methylsulfanylbutyl] formate;[(1R)-1-[[1-[(3S,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-methylsulfanylpropyl] formate;methyl (2S)-2-amino-4-methylsulfanylbutanoate;hydrochloride?

The canonical SMILES for [(2R,4S)-2-azido-3-benzoyloxy-4-fluoro-5-[4-[[(2S)-1-formyloxy-4-methylsulfanylbutan-2-yl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 3-chlorobenzoate;[(2S)-2-[[1-[(3S,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-methylsulfanylbutyl] formate;[(1R)-1-[[1-[(3S,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-methylsulfanylpropyl] formate;methyl (2S)-2-amino-4-methylsulfanylbutanoate;hydrochloride is COC(=O)[C@@H](N)CCSC.CSCC[C@@H](COC=O)Nc1ccn(C2O[C@@](CO)(N=[N+]=[N-])C(O)[C@@H]2F)c(=O)n1.CSCC[C@@H](COC=O)Nc1ccn(C2O[C@@](COC(=O)c3cccc(Cl)c3)(N=[N+]=[N-])C(OC(=O)c3ccccc3)[C@@H]2F)c(=O)n1.CSCC[C@H](Nc1ccn(C2O[C@@](CO)(N=[N+]=[N-])C(O)[C@@H]2F)c(=O)n1)OC=O.Cl.

What is the InChIKey of [(2R,4S)-2-azido-3-benzoyloxy-4-fluoro-5-[4-[[(2S)-1-formyloxy-4-methylsulfanylbutan-2-yl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 3-chlorobenzoate;[(2S)-2-[[1-[(3S,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-methylsulfanylbutyl] formate;[(1R)-1-[[1-[(3S,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-methylsulfanylpropyl] formate;methyl (2S)-2-amino-4-methylsulfanylbutanoate;hydrochloride?

The InChIKey is VTWWAWOXGUIXLN-CHRZVPKLSA-N. The full InChI is InChI=1S/C29H28ClFN6O8S.C15H21FN6O6S.C14H19FN6O6S.C6H13NO2S.ClH/c1-46-13-11-21(15-42-17-38)33-22-10-12-37(28(41)34-22)25-23(31)24(44-27(40)18-6-3-2-4-7-18)29(45-25,35-36-32)16-43-26(39)19-8-5-9-20(30)14-19;1-29-5-3-9(6-27-8-24)18-10-2-4-22(14(26)19-10)13-11(16)12(25)15(7-23,28-13)20-21-17;1-28-5-3-9(26-7-23)17-8-2-4-21(13(25)18-8)12-10(15)11(24)14(6-22,27-12)19-20-16;1-9-6(8)5(7)3-4-10-2;/h2-10,12,14,17,21,23-25H,11,13,15-16H2,1H3,(H,33,34,41);2,4,8-9,11-13,23,25H,3,5-7H2,1H3,(H,18,19,26);2,4,7,9-12,22,24H,3,5-6H2,1H3,(H,17,18,25);5H,3-4,7H2,1-2H3;1H/t21-,23-,24?,25?,29+;9-,11-,12?,13?,15+;9-,10+,11?,12?,14-;5-;/m0010./s1.

What are the key properties of [(2R,4S)-2-azido-3-benzoyloxy-4-fluoro-5-[4-[[(2S)-1-formyloxy-4-methylsulfanylbutan-2-yl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 3-chlorobenzoate;[(2S)-2-[[1-[(3S,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-methylsulfanylbutyl] formate;[(1R)-1-[[1-[(3S,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-methylsulfanylpropyl] formate;methyl (2S)-2-amino-4-methylsulfanylbutanoate;hydrochloride?

[(2R,4S)-2-azido-3-benzoyloxy-4-fluoro-5-[4-[[(2S)-1-formyloxy-4-methylsulfanylbutan-2-yl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 3-chlorobenzoate;[(2S)-2-[[1-[(3S,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-methylsulfanylbutyl] formate;[(1R)-1-[[1-[(3S,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-methylsulfanylpropyl] formate;methyl (2S)-2-amino-4-methylsulfanylbutanoate;hydrochloride has a molecular weight of 1725.64 g/mol, XLogP of 5.53, 40 rotatable bonds, 8 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4S)-2-azido-3-benzoyloxy-4-fluoro-5-[4-[[(2S)-1-formyloxy-4-methylsulfanylbutan-2-yl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 3-chlorobenzoate;[(2S)-2-[[1-[(3S,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-methylsulfanylbutyl] formate;[(1R)-1-[[1-[(3S,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-methylsulfanylpropyl] formate;methyl (2S)-2-amino-4-methylsulfanylbutanoate;hydrochloride is sourced from PubChem (CID 159358576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).