2-amino-7-[(2R,4S,5R)-3-chloro-3-(2-chloroethynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-amino-9-[(2R,4S,5R)-3-chloro-3-(2-chloroethynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione;2-amino-9-[(2R,4S,5R)-3-chloro-3-(2-chloroethynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;2-amino-7-[(2R,4S,5R)-3-chloro-3-(2-chloroethynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;(2R,3S,5R)-5-(2-aminopurin-9-yl)-4-chloro-4-(2-chloroethynyl)-2-(hydroxymethyl)oxolan-3-ol

C62H56Cl10FN23O18S — CID 161073024

About 2-amino-7-[(2R,4S,5R)-3-chloro-3-(2-chloroethynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-amino-9-[(2R,4S,5R)-3-chloro-3-(2-chloroethynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione;2-amino-9-[(2R,4S,5R)-3-chloro-3-(2-chloroethynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;2-amino-7-[(2R,4S,5R)-3-chloro-3-(2-chloroethynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;(2R,3S,5R)-5-(2-aminopurin-9-yl)-4-chloro-4-(2-chloroethynyl)-2-(hydroxymethyl)oxolan-3-ol

2-amino-7-[(2R,4S,5R)-3-chloro-3-(2-chloroethynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-amino-9-[(2R,4S,5R)-3-chloro-3-(2-chloroethynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione;2-amino-9-[(2R,4S,5R)-3-chloro-3-(2-chloroethynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;2-amino-7-[(2R,4S,5R)-3-chloro-3-(2-chloroethynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;(2R,3S,5R)-5-(2-aminopurin-9-yl)-4-chloro-4-(2-chloroethynyl)-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 161073024) has the molecular formula C62H56Cl10FN23O18S and a molecular weight of 1816.87 g/mol. Its IUPAC name is 2-amino-7-[(2R,4S,5R)-3-chloro-3-(2-chloroethynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-amino-9-[(2R,4S,5R)-3-chloro-3-(2-chloroethynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione;2-amino-9-[(2R,4S,5R)-3-chloro-3-(2-chloroethynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;2-amino-7-[(2R,4S,5R)-3-chloro-3-(2-chloroethynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;(2R,3S,5R)-5-(2-aminopurin-9-yl)-4-chloro-4-(2-chloroethynyl)-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

• Compound Name: 2-amino-7-[(2R,4S,5R)-3-chloro-3-(2-chloroethynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-amino-9-[(2R,4S,5R)-3-chloro-3-(2-chloroethynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione;2-amino-9-[(2R,4S,5R)-3-chloro-3-(2-chloroethynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;2-amino-7-[(2R,4S,5R)-3-chloro-3-(2-chloroethynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;(2R,3S,5R)-5-(2-aminopurin-9-yl)-4-chloro-4-(2-chloroethynyl)-2-(hydroxymethyl)oxolan-3-ol
• PubChem CID: 161073024
• Molecular Formula: C62H56Cl10FN23O18S
• Molecular Weight: 1816.87 g/mol
• Exact Mass: 1811.08
• IUPAC Name: 2-amino-7-[(2R,4S,5R)-3-chloro-3-(2-chloroethynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-amino-9-[(2R,4S,5R)-3-chloro-3-(2-chloroethynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione;2-amino-9-[(2R,4S,5R)-3-chloro-3-(2-chloroethynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;2-amino-7-[(2R,4S,5R)-3-chloro-3-(2-chloroethynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;(2R,3S,5R)-5-(2-aminopurin-9-yl)-4-chloro-4-(2-chloroethynyl)-2-(hydroxymethyl)oxolan-3-ol
• SMILES: Nc1nc(=S)c2ncn([C@@H]3O[C@H](CO)[C@H](O)C3(Cl)C#CCl)c2[nH]1.Nc1nc2c(c(F)cn2[C@@H]2O[C@H](CO)[C@H](O)C2(Cl)C#CCl)c(=O)[nH]1.Nc1nc2c(ccn2[C@@H]2O[C@H](CO)[C@H](O)C2(Cl)C#CCl)c(=O)[nH]1.Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@H](O)C2(Cl)C#CCl)c(=O)[nH]1.Nc1ncc2ncn([C@@H]3O[C@H](CO)[C@H](O)C3(Cl)C#CCl)c2n1
• InChI: InChI=1S/C13H11Cl2FN4O4.C13H12Cl2N4O4.C12H11Cl2N5O4.C12H11Cl2N5O3S.C12H11Cl2N5O3/c14-2-1-13(15)8(22)6(4-21)24-11(13)20-3-5(16)7-9(20)18-12(17)19-10(7)23;14-3-2-13(15)8(21)7(5-20)23-11(13)19-4-1-6-9(19)17-12(16)18-10(6)22;13-2-1-12(14)7(21)5(3-20)23-10(12)19-4-16-6-8(19)17-11(15)18-9(6)22;13-2-1-12(14)7(21)5(3-20)22-10(12)19-4-16-6-8(19)17-11(15)18-9(6)23;13-2-1-12(14)8(21)7(4-20)22-10(12)19-5-17-6-3-16-11(15)18-9(6)19/h3,6,8,11,21-22H,4H2,(H3,17,18,19,23);1,4,7-8,11,20-21H,5H2,(H3,16,17,18,22);4-5,7,10,20-21H,3H2,(H3,15,17,18,22);4-5,7,10,20-21H,3H2,(H3,15,17,18,23);3,5,7-8,10,20-21H,4H2,(H2,15,16,18)/t6-,8+,11-,13?;7-,8+,11-,13?;2*5-,7+,10-,12?;7-,8+,10-,12?/m11111/s1
• InChIKey: UEXDVGHODFVNMK-LTAVJXHNSA-N
• XLogP: -0.93
• TPSA: 633.58 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 38
• Rotatable Bonds: 10
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1816.87
LogP ≤ 5	-0.93
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-[(2R,4S,5R)-3-chloro-3-(2-chloroethynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-amino-9-[(2R,4S,5R)-3-chloro-3-(2-chloroethynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione;2-amino-9-[(2R,4S,5R)-3-chloro-3-(2-chloroethynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;2-amino-7-[(2R,4S,5R)-3-chloro-3-(2-chloroethynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;(2R,3S,5R)-5-(2-aminopurin-9-yl)-4-chloro-4-(2-chloroethynyl)-2-(hydroxymethyl)oxolan-3-ol?

The IUPAC name of 2-amino-7-[(2R,4S,5R)-3-chloro-3-(2-chloroethynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-amino-9-[(2R,4S,5R)-3-chloro-3-(2-chloroethynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione;2-amino-9-[(2R,4S,5R)-3-chloro-3-(2-chloroethynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;2-amino-7-[(2R,4S,5R)-3-chloro-3-(2-chloroethynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;(2R,3S,5R)-5-(2-aminopurin-9-yl)-4-chloro-4-(2-chloroethynyl)-2-(hydroxymethyl)oxolan-3-ol (CID 161073024) is 2-amino-7-[(2R,4S,5R)-3-chloro-3-(2-chloroethynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-amino-9-[(2R,4S,5R)-3-chloro-3-(2-chloroethynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione;2-amino-9-[(2R,4S,5R)-3-chloro-3-(2-chloroethynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;2-amino-7-[(2R,4S,5R)-3-chloro-3-(2-chloroethynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;(2R,3S,5R)-5-(2-aminopurin-9-yl)-4-chloro-4-(2-chloroethynyl)-2-(hydroxymethyl)oxolan-3-ol.

What is the SMILES notation for 2-amino-7-[(2R,4S,5R)-3-chloro-3-(2-chloroethynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-amino-9-[(2R,4S,5R)-3-chloro-3-(2-chloroethynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione;2-amino-9-[(2R,4S,5R)-3-chloro-3-(2-chloroethynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;2-amino-7-[(2R,4S,5R)-3-chloro-3-(2-chloroethynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;(2R,3S,5R)-5-(2-aminopurin-9-yl)-4-chloro-4-(2-chloroethynyl)-2-(hydroxymethyl)oxolan-3-ol?

The canonical SMILES for 2-amino-7-[(2R,4S,5R)-3-chloro-3-(2-chloroethynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-amino-9-[(2R,4S,5R)-3-chloro-3-(2-chloroethynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione;2-amino-9-[(2R,4S,5R)-3-chloro-3-(2-chloroethynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;2-amino-7-[(2R,4S,5R)-3-chloro-3-(2-chloroethynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;(2R,3S,5R)-5-(2-aminopurin-9-yl)-4-chloro-4-(2-chloroethynyl)-2-(hydroxymethyl)oxolan-3-ol is Nc1nc(=S)c2ncn([C@@H]3O[C@H](CO)[C@H](O)C3(Cl)C#CCl)c2[nH]1.Nc1nc2c(c(F)cn2[C@@H]2O[C@H](CO)[C@H](O)C2(Cl)C#CCl)c(=O)[nH]1.Nc1nc2c(ccn2[C@@H]2O[C@H](CO)[C@H](O)C2(Cl)C#CCl)c(=O)[nH]1.Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@H](O)C2(Cl)C#CCl)c(=O)[nH]1.Nc1ncc2ncn([C@@H]3O[C@H](CO)[C@H](O)C3(Cl)C#CCl)c2n1.

What is the InChIKey of 2-amino-7-[(2R,4S,5R)-3-chloro-3-(2-chloroethynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-amino-9-[(2R,4S,5R)-3-chloro-3-(2-chloroethynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione;2-amino-9-[(2R,4S,5R)-3-chloro-3-(2-chloroethynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;2-amino-7-[(2R,4S,5R)-3-chloro-3-(2-chloroethynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;(2R,3S,5R)-5-(2-aminopurin-9-yl)-4-chloro-4-(2-chloroethynyl)-2-(hydroxymethyl)oxolan-3-ol?

The InChIKey is UEXDVGHODFVNMK-LTAVJXHNSA-N. The full InChI is InChI=1S/C13H11Cl2FN4O4.C13H12Cl2N4O4.C12H11Cl2N5O4.C12H11Cl2N5O3S.C12H11Cl2N5O3/c14-2-1-13(15)8(22)6(4-21)24-11(13)20-3-5(16)7-9(20)18-12(17)19-10(7)23;14-3-2-13(15)8(21)7(5-20)23-11(13)19-4-1-6-9(19)17-12(16)18-10(6)22;13-2-1-12(14)7(21)5(3-20)23-10(12)19-4-16-6-8(19)17-11(15)18-9(6)22;13-2-1-12(14)7(21)5(3-20)22-10(12)19-4-16-6-8(19)17-11(15)18-9(6)23;13-2-1-12(14)8(21)7(4-20)22-10(12)19-5-17-6-3-16-11(15)18-9(6)19/h3,6,8,11,21-22H,4H2,(H3,17,18,19,23);1,4,7-8,11,20-21H,5H2,(H3,16,17,18,22);4-5,7,10,20-21H,3H2,(H3,15,17,18,22);4-5,7,10,20-21H,3H2,(H3,15,17,18,23);3,5,7-8,10,20-21H,4H2,(H2,15,16,18)/t6-,8+,11-,13?;7-,8+,11-,13?;2*5-,7+,10-,12?;7-,8+,10-,12?/m11111/s1.

What are the key properties of 2-amino-7-[(2R,4S,5R)-3-chloro-3-(2-chloroethynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-amino-9-[(2R,4S,5R)-3-chloro-3-(2-chloroethynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione;2-amino-9-[(2R,4S,5R)-3-chloro-3-(2-chloroethynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;2-amino-7-[(2R,4S,5R)-3-chloro-3-(2-chloroethynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;(2R,3S,5R)-5-(2-aminopurin-9-yl)-4-chloro-4-(2-chloroethynyl)-2-(hydroxymethyl)oxolan-3-ol?

2-amino-7-[(2R,4S,5R)-3-chloro-3-(2-chloroethynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-amino-9-[(2R,4S,5R)-3-chloro-3-(2-chloroethynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione;2-amino-9-[(2R,4S,5R)-3-chloro-3-(2-chloroethynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;2-amino-7-[(2R,4S,5R)-3-chloro-3-(2-chloroethynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;(2R,3S,5R)-5-(2-aminopurin-9-yl)-4-chloro-4-(2-chloroethynyl)-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 1816.87 g/mol, XLogP of -0.93, 10 rotatable bonds, 19 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-7-[(2R,4S,5R)-3-chloro-3-(2-chloroethynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-amino-9-[(2R,4S,5R)-3-chloro-3-(2-chloroethynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione;2-amino-9-[(2R,4S,5R)-3-chloro-3-(2-chloroethynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;2-amino-7-[(2R,4S,5R)-3-chloro-3-(2-chloroethynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;(2R,3S,5R)-5-(2-aminopurin-9-yl)-4-chloro-4-(2-chloroethynyl)-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 161073024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).