dipotassium;[(R)-[(2S,3S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-(3,4-dimethylphenyl)methyl] 4-phenylbenzoate;[(R)-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]-(3,4-dimethylphenyl)methyl] 4-phenylbenzoate;hydride;(2R,3S,4R,5R)-2-[(R)-hydroxy-[3-methyl-4-(trifluoromethyl)phenyl]methyl]-5-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol;O-methylhydroxylamine;oxido formate;hydrochloride

C87H89Cl2F3K2N12O18 — CID 165024243

About dipotassium;[(R)-[(2S,3S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-(3,4-dimethylphenyl)methyl] 4-phenylbenzoate;[(R)-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]-(3,4-dimethylphenyl)methyl] 4-phenylbenzoate;hydride;(2R,3S,4R,5R)-2-[(R)-hydroxy-[3-methyl-4-(trifluoromethyl)phenyl]methyl]-5-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol;O-methylhydroxylamine;oxido formate;hydrochloride

dipotassium;[(R)-[(2S,3S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-(3,4-dimethylphenyl)methyl] 4-phenylbenzoate;[(R)-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]-(3,4-dimethylphenyl)methyl] 4-phenylbenzoate;hydride;(2R,3S,4R,5R)-2-[(R)-hydroxy-[3-methyl-4-(trifluoromethyl)phenyl]methyl]-5-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol;O-methylhydroxylamine;oxido formate;hydrochloride (PubChem CID 165024243) has the molecular formula C87H89Cl2F3K2N12O18 and a molecular weight of 1796.83 g/mol. Its IUPAC name is dipotassium;[(R)-[(2S,3S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-(3,4-dimethylphenyl)methyl] 4-phenylbenzoate;[(R)-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]-(3,4-dimethylphenyl)methyl] 4-phenylbenzoate;hydride;(2R,3S,4R,5R)-2-[(R)-hydroxy-[3-methyl-4-(trifluoromethyl)phenyl]methyl]-5-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol;O-methylhydroxylamine;oxido formate;hydrochloride.

Molecular Properties

• Compound Name: dipotassium;[(R)-[(2S,3S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-(3,4-dimethylphenyl)methyl] 4-phenylbenzoate;[(R)-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]-(3,4-dimethylphenyl)methyl] 4-phenylbenzoate;hydride;(2R,3S,4R,5R)-2-[(R)-hydroxy-[3-methyl-4-(trifluoromethyl)phenyl]methyl]-5-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol;O-methylhydroxylamine;oxido formate;hydrochloride
• PubChem CID: 165024243
• Molecular Formula: C87H89Cl2F3K2N12O18
• Molecular Weight: 1796.83 g/mol
• Exact Mass: 1794.50
• IUPAC Name: dipotassium;[(R)-[(2S,3S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-(3,4-dimethylphenyl)methyl] 4-phenylbenzoate;[(R)-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]-(3,4-dimethylphenyl)methyl] 4-phenylbenzoate;hydride;(2R,3S,4R,5R)-2-[(R)-hydroxy-[3-methyl-4-(trifluoromethyl)phenyl]methyl]-5-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol;O-methylhydroxylamine;oxido formate;hydrochloride
• SMILES: CNc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccc(C(F)(F)F)c(C)c2)[C@@H](O)[C@H]1O.CNc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](OC(=O)c2ccc(-c3ccccc3)cc2)c2ccc(C)c(C)c2)[C@@H](O)[C@H]1O.CON.Cc1ccc([C@@H](OC(=O)c2ccc(-c3ccccc3)cc2)[C@H]2O[C@@H](n3ccc4c(Cl)ncnc43)[C@H](O)[C@@H]2O)cc1C.Cl.O=CO[O-].[H-].[K+].[K+]
• InChI: InChI=1S/C33H32N4O5.C32H28ClN3O5.C20H21F3N4O4.CH5NO.CH2O3.ClH.2K.H/c1-19-9-10-24(17-20(19)2)28(42-33(40)23-13-11-22(12-14-23)21-7-5-4-6-8-21)29-26(38)27(39)32(41-29)37-16-15-25-30(34-3)35-18-36-31(25)37;1-18-8-9-23(16-19(18)2)27(41-32(39)22-12-10-21(11-13-22)20-6-4-3-5-7-20)28-25(37)26(38)31(40-28)36-15-14-24-29(33)34-17-35-30(24)36;1-9-7-10(3-4-12(9)20(21,22)23)13(28)16-14(29)15(30)19(31-16)27-6-5-11-17(24-2)25-8-26-18(11)27;1-3-2;2-1-4-3;;;;/h4-18,26-29,32,38-39H,1-3H3,(H,34,35,36);3-17,25-28,31,37-38H,1-2H3;3-8,13-16,19,28-30H,1-2H3,(H,24,25,26);2H2,1H3;1,3H;1H;;;/q;;;;;;2*+1;-1/p-1/t26-,27+,28+,29-,32+;25-,26+,27+,28-,31+;13-,14+,15-,16-,19-;;;;;;/m001....../s1
• InChIKey: MTZILHYRHIRHGQ-ZCVNLGCASA-M
• XLogP: 5.20
• TPSA: 422.70 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 30
• Rotatable Bonds: 18
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1796.83
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dipotassium;[(R)-[(2S,3S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-(3,4-dimethylphenyl)methyl] 4-phenylbenzoate;[(R)-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]-(3,4-dimethylphenyl)methyl] 4-phenylbenzoate;hydride;(2R,3S,4R,5R)-2-[(R)-hydroxy-[3-methyl-4-(trifluoromethyl)phenyl]methyl]-5-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol;O-methylhydroxylamine;oxido formate;hydrochloride?

The IUPAC name of dipotassium;[(R)-[(2S,3S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-(3,4-dimethylphenyl)methyl] 4-phenylbenzoate;[(R)-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]-(3,4-dimethylphenyl)methyl] 4-phenylbenzoate;hydride;(2R,3S,4R,5R)-2-[(R)-hydroxy-[3-methyl-4-(trifluoromethyl)phenyl]methyl]-5-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol;O-methylhydroxylamine;oxido formate;hydrochloride (CID 165024243) is dipotassium;[(R)-[(2S,3S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-(3,4-dimethylphenyl)methyl] 4-phenylbenzoate;[(R)-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]-(3,4-dimethylphenyl)methyl] 4-phenylbenzoate;hydride;(2R,3S,4R,5R)-2-[(R)-hydroxy-[3-methyl-4-(trifluoromethyl)phenyl]methyl]-5-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol;O-methylhydroxylamine;oxido formate;hydrochloride.

What is the SMILES notation for dipotassium;[(R)-[(2S,3S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-(3,4-dimethylphenyl)methyl] 4-phenylbenzoate;[(R)-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]-(3,4-dimethylphenyl)methyl] 4-phenylbenzoate;hydride;(2R,3S,4R,5R)-2-[(R)-hydroxy-[3-methyl-4-(trifluoromethyl)phenyl]methyl]-5-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol;O-methylhydroxylamine;oxido formate;hydrochloride?

The canonical SMILES for dipotassium;[(R)-[(2S,3S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-(3,4-dimethylphenyl)methyl] 4-phenylbenzoate;[(R)-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]-(3,4-dimethylphenyl)methyl] 4-phenylbenzoate;hydride;(2R,3S,4R,5R)-2-[(R)-hydroxy-[3-methyl-4-(trifluoromethyl)phenyl]methyl]-5-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol;O-methylhydroxylamine;oxido formate;hydrochloride is CNc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccc(C(F)(F)F)c(C)c2)[C@@H](O)[C@H]1O.CNc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](OC(=O)c2ccc(-c3ccccc3)cc2)c2ccc(C)c(C)c2)[C@@H](O)[C@H]1O.CON.Cc1ccc([C@@H](OC(=O)c2ccc(-c3ccccc3)cc2)[C@H]2O[C@@H](n3ccc4c(Cl)ncnc43)[C@H](O)[C@@H]2O)cc1C.Cl.O=CO[O-].[H-].[K+].[K+].

What is the InChIKey of dipotassium;[(R)-[(2S,3S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-(3,4-dimethylphenyl)methyl] 4-phenylbenzoate;[(R)-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]-(3,4-dimethylphenyl)methyl] 4-phenylbenzoate;hydride;(2R,3S,4R,5R)-2-[(R)-hydroxy-[3-methyl-4-(trifluoromethyl)phenyl]methyl]-5-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol;O-methylhydroxylamine;oxido formate;hydrochloride?

The InChIKey is MTZILHYRHIRHGQ-ZCVNLGCASA-M. The full InChI is InChI=1S/C33H32N4O5.C32H28ClN3O5.C20H21F3N4O4.CH5NO.CH2O3.ClH.2K.H/c1-19-9-10-24(17-20(19)2)28(42-33(40)23-13-11-22(12-14-23)21-7-5-4-6-8-21)29-26(38)27(39)32(41-29)37-16-15-25-30(34-3)35-18-36-31(25)37;1-18-8-9-23(16-19(18)2)27(41-32(39)22-12-10-21(11-13-22)20-6-4-3-5-7-20)28-25(37)26(38)31(40-28)36-15-14-24-29(33)34-17-35-30(24)36;1-9-7-10(3-4-12(9)20(21,22)23)13(28)16-14(29)15(30)19(31-16)27-6-5-11-17(24-2)25-8-26-18(11)27;1-3-2;2-1-4-3;;;;/h4-18,26-29,32,38-39H,1-3H3,(H,34,35,36);3-17,25-28,31,37-38H,1-2H3;3-8,13-16,19,28-30H,1-2H3,(H,24,25,26);2H2,1H3;1,3H;1H;;;/q;;;;;;2*+1;-1/p-1/t26-,27+,28+,29-,32+;25-,26+,27+,28-,31+;13-,14+,15-,16-,19-;;;;;;/m001....../s1.

What are the key properties of dipotassium;[(R)-[(2S,3S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-(3,4-dimethylphenyl)methyl] 4-phenylbenzoate;[(R)-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]-(3,4-dimethylphenyl)methyl] 4-phenylbenzoate;hydride;(2R,3S,4R,5R)-2-[(R)-hydroxy-[3-methyl-4-(trifluoromethyl)phenyl]methyl]-5-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol;O-methylhydroxylamine;oxido formate;hydrochloride?

dipotassium;[(R)-[(2S,3S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-(3,4-dimethylphenyl)methyl] 4-phenylbenzoate;[(R)-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]-(3,4-dimethylphenyl)methyl] 4-phenylbenzoate;hydride;(2R,3S,4R,5R)-2-[(R)-hydroxy-[3-methyl-4-(trifluoromethyl)phenyl]methyl]-5-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol;O-methylhydroxylamine;oxido formate;hydrochloride has a molecular weight of 1796.83 g/mol, XLogP of 5.20, 18 rotatable bonds, 10 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for dipotassium;[(R)-[(2S,3S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-(3,4-dimethylphenyl)methyl] 4-phenylbenzoate;[(R)-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]-(3,4-dimethylphenyl)methyl] 4-phenylbenzoate;hydride;(2R,3S,4R,5R)-2-[(R)-hydroxy-[3-methyl-4-(trifluoromethyl)phenyl]methyl]-5-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol;O-methylhydroxylamine;oxido formate;hydrochloride is sourced from PubChem (CID 165024243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).