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

C55H54Cl4F5N17O14S — CID 162190727

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

2-amino-9-[(2R,4S,5R)-3-(2-chloroethynyl)-3-fluoro-4-hydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]-3H-purine-6-thione;2-amino-7-[(2R,4S,5R)-3-(2-chloroethynyl)-3-fluoro-4-hydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;(2R,3S,5R)-5-(2-aminopurin-9-yl)-4-(2-chloroethynyl)-4-fluoro-2-[(1R)-1-hydroxyethyl]oxolan-3-ol;7-[(2R,4S,5R)-3-(2-chloroethynyl)-3-fluoro-4-hydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]-5-fluoro-2-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 162190727) has the molecular formula C55H54Cl4F5N17O14S and a molecular weight of 1446.01 g/mol. Its IUPAC name is 2-amino-9-[(2R,4S,5R)-3-(2-chloroethynyl)-3-fluoro-4-hydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]-3H-purine-6-thione;2-amino-7-[(2R,4S,5R)-3-(2-chloroethynyl)-3-fluoro-4-hydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;(2R,3S,5R)-5-(2-aminopurin-9-yl)-4-(2-chloroethynyl)-4-fluoro-2-[(1R)-1-hydroxyethyl]oxolan-3-ol;7-[(2R,4S,5R)-3-(2-chloroethynyl)-3-fluoro-4-hydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]-5-fluoro-2-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-amino-9-[(2R,4S,5R)-3-(2-chloroethynyl)-3-fluoro-4-hydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]-3H-purine-6-thione;2-amino-7-[(2R,4S,5R)-3-(2-chloroethynyl)-3-fluoro-4-hydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;(2R,3S,5R)-5-(2-aminopurin-9-yl)-4-(2-chloroethynyl)-4-fluoro-2-[(1R)-1-hydroxyethyl]oxolan-3-ol;7-[(2R,4S,5R)-3-(2-chloroethynyl)-3-fluoro-4-hydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]-5-fluoro-2-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one
• PubChem CID: 162190727
• Molecular Formula: C55H54Cl4F5N17O14S
• Molecular Weight: 1446.01 g/mol
• Exact Mass: 1443.24
• IUPAC Name: 2-amino-9-[(2R,4S,5R)-3-(2-chloroethynyl)-3-fluoro-4-hydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]-3H-purine-6-thione;2-amino-7-[(2R,4S,5R)-3-(2-chloroethynyl)-3-fluoro-4-hydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;(2R,3S,5R)-5-(2-aminopurin-9-yl)-4-(2-chloroethynyl)-4-fluoro-2-[(1R)-1-hydroxyethyl]oxolan-3-ol;7-[(2R,4S,5R)-3-(2-chloroethynyl)-3-fluoro-4-hydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]-5-fluoro-2-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one
• SMILES: C[C@@H](O)[C@H]1O[C@@H](n2ccc3c(=O)[nH]c(N)nc32)C(F)(C#CCl)[C@H]1O.C[C@@H](O)[C@H]1O[C@@H](n2cnc3c(=S)nc(N)[nH]c32)C(F)(C#CCl)[C@H]1O.C[C@@H](O)[C@H]1O[C@@H](n2cnc3cnc(N)nc32)C(F)(C#CCl)[C@H]1O.Cc1nc2c(c(F)cn2[C@@H]2O[C@H]([C@@H](C)O)[C@H](O)C2(F)C#CCl)c(=O)[nH]1
• InChI: InChI=1S/C15H14ClF2N3O4.C14H14ClFN4O4.C13H13ClFN5O3S.C13H13ClFN5O3/c1-6(22)10-11(23)15(18,3-4-16)14(25-10)21-5-8(17)9-12(21)19-7(2)20-13(9)24;1-6(21)8-9(22)14(16,3-4-15)12(24-8)20-5-2-7-10(20)18-13(17)19-11(7)23;1-5(21)7-8(22)13(15,2-3-14)11(23-7)20-4-17-6-9(20)18-12(16)19-10(6)24;1-6(21)8-9(22)13(15,2-3-14)11(23-8)20-5-18-7-4-17-12(16)19-10(7)20/h5-6,10-11,14,22-23H,1-2H3,(H,19,20,24);2,5-6,8-9,12,21-22H,1H3,(H3,17,18,19,23);4-5,7-8,11,21-22H,1H3,(H3,16,18,19,24);4-6,8-9,11,21-22H,1H3,(H2,16,17,19)/t6-,10-,11+,14-,15?;6-,8-,9+,12-,14?;5-,7-,8+,11-,13?;6-,8-,9+,11-,13?/m1111/s1
• InChIKey: ZQGNHEBYIGIWST-SVOTXXQRSA-N
• XLogP: 1.15
• TPSA: 468.28 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 29
• Rotatable Bonds: 8
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1446.01
LogP ≤ 5	1.15
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'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-9-[(2R,4S,5R)-3-(2-chloroethynyl)-3-fluoro-4-hydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]-3H-purine-6-thione;2-amino-7-[(2R,4S,5R)-3-(2-chloroethynyl)-3-fluoro-4-hydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;(2R,3S,5R)-5-(2-aminopurin-9-yl)-4-(2-chloroethynyl)-4-fluoro-2-[(1R)-1-hydroxyethyl]oxolan-3-ol;7-[(2R,4S,5R)-3-(2-chloroethynyl)-3-fluoro-4-hydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]-5-fluoro-2-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one?

The IUPAC name of 2-amino-9-[(2R,4S,5R)-3-(2-chloroethynyl)-3-fluoro-4-hydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]-3H-purine-6-thione;2-amino-7-[(2R,4S,5R)-3-(2-chloroethynyl)-3-fluoro-4-hydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;(2R,3S,5R)-5-(2-aminopurin-9-yl)-4-(2-chloroethynyl)-4-fluoro-2-[(1R)-1-hydroxyethyl]oxolan-3-ol;7-[(2R,4S,5R)-3-(2-chloroethynyl)-3-fluoro-4-hydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]-5-fluoro-2-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one (CID 162190727) is 2-amino-9-[(2R,4S,5R)-3-(2-chloroethynyl)-3-fluoro-4-hydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]-3H-purine-6-thione;2-amino-7-[(2R,4S,5R)-3-(2-chloroethynyl)-3-fluoro-4-hydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;(2R,3S,5R)-5-(2-aminopurin-9-yl)-4-(2-chloroethynyl)-4-fluoro-2-[(1R)-1-hydroxyethyl]oxolan-3-ol;7-[(2R,4S,5R)-3-(2-chloroethynyl)-3-fluoro-4-hydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]-5-fluoro-2-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one.

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

The canonical SMILES for 2-amino-9-[(2R,4S,5R)-3-(2-chloroethynyl)-3-fluoro-4-hydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]-3H-purine-6-thione;2-amino-7-[(2R,4S,5R)-3-(2-chloroethynyl)-3-fluoro-4-hydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;(2R,3S,5R)-5-(2-aminopurin-9-yl)-4-(2-chloroethynyl)-4-fluoro-2-[(1R)-1-hydroxyethyl]oxolan-3-ol;7-[(2R,4S,5R)-3-(2-chloroethynyl)-3-fluoro-4-hydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]-5-fluoro-2-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one is C[C@@H](O)[C@H]1O[C@@H](n2ccc3c(=O)[nH]c(N)nc32)C(F)(C#CCl)[C@H]1O.C[C@@H](O)[C@H]1O[C@@H](n2cnc3c(=S)nc(N)[nH]c32)C(F)(C#CCl)[C@H]1O.C[C@@H](O)[C@H]1O[C@@H](n2cnc3cnc(N)nc32)C(F)(C#CCl)[C@H]1O.Cc1nc2c(c(F)cn2[C@@H]2O[C@H]([C@@H](C)O)[C@H](O)C2(F)C#CCl)c(=O)[nH]1.

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

The InChIKey is ZQGNHEBYIGIWST-SVOTXXQRSA-N. The full InChI is InChI=1S/C15H14ClF2N3O4.C14H14ClFN4O4.C13H13ClFN5O3S.C13H13ClFN5O3/c1-6(22)10-11(23)15(18,3-4-16)14(25-10)21-5-8(17)9-12(21)19-7(2)20-13(9)24;1-6(21)8-9(22)14(16,3-4-15)12(24-8)20-5-2-7-10(20)18-13(17)19-11(7)23;1-5(21)7-8(22)13(15,2-3-14)11(23-7)20-4-17-6-9(20)18-12(16)19-10(6)24;1-6(21)8-9(22)13(15,2-3-14)11(23-8)20-5-18-7-4-17-12(16)19-10(7)20/h5-6,10-11,14,22-23H,1-2H3,(H,19,20,24);2,5-6,8-9,12,21-22H,1H3,(H3,17,18,19,23);4-5,7-8,11,21-22H,1H3,(H3,16,18,19,24);4-6,8-9,11,21-22H,1H3,(H2,16,17,19)/t6-,10-,11+,14-,15?;6-,8-,9+,12-,14?;5-,7-,8+,11-,13?;6-,8-,9+,11-,13?/m1111/s1.

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

2-amino-9-[(2R,4S,5R)-3-(2-chloroethynyl)-3-fluoro-4-hydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]-3H-purine-6-thione;2-amino-7-[(2R,4S,5R)-3-(2-chloroethynyl)-3-fluoro-4-hydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;(2R,3S,5R)-5-(2-aminopurin-9-yl)-4-(2-chloroethynyl)-4-fluoro-2-[(1R)-1-hydroxyethyl]oxolan-3-ol;7-[(2R,4S,5R)-3-(2-chloroethynyl)-3-fluoro-4-hydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]-5-fluoro-2-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 1446.01 g/mol, XLogP of 1.15, 8 rotatable bonds, 14 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(2R,4S,5R)-3-(2-chloroethynyl)-3-fluoro-4-hydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]-3H-purine-6-thione;2-amino-7-[(2R,4S,5R)-3-(2-chloroethynyl)-3-fluoro-4-hydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;(2R,3S,5R)-5-(2-aminopurin-9-yl)-4-(2-chloroethynyl)-4-fluoro-2-[(1R)-1-hydroxyethyl]oxolan-3-ol;7-[(2R,4S,5R)-3-(2-chloroethynyl)-3-fluoro-4-hydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]-5-fluoro-2-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 162190727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).