bis(2-[1-(4-chloro-3-fluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol);bis(2-[1-(3,4-difluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol);2-[(3,4-difluorophenyl)-hydroxymethyl]-5-(4-ethylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;2-(5-fluoro-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(4-fluorophenyl)methyl]oxolane-3,4-diol;2-[(4-fluorophenyl)-hydroxymethyl]-5-(4-methylthieno[3,4-d]pyrimidin-7-yl)oxolane-3,4-diol

C131H129Cl2F11N20O27S — CID 158917994

About bis(2-[1-(4-chloro-3-fluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol);bis(2-[1-(3,4-difluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol);2-[(3,4-difluorophenyl)-hydroxymethyl]-5-(4-ethylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;2-(5-fluoro-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(4-fluorophenyl)methyl]oxolane-3,4-diol;2-[(4-fluorophenyl)-hydroxymethyl]-5-(4-methylthieno[3,4-d]pyrimidin-7-yl)oxolane-3,4-diol

bis(2-[1-(4-chloro-3-fluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol);bis(2-[1-(3,4-difluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol);2-[(3,4-difluorophenyl)-hydroxymethyl]-5-(4-ethylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;2-(5-fluoro-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(4-fluorophenyl)methyl]oxolane-3,4-diol;2-[(4-fluorophenyl)-hydroxymethyl]-5-(4-methylthieno[3,4-d]pyrimidin-7-yl)oxolane-3,4-diol (PubChem CID 158917994) has the molecular formula C131H129Cl2F11N20O27S and a molecular weight of 2727.54 g/mol. Its IUPAC name is bis(2-[1-(4-chloro-3-fluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol);bis(2-[1-(3,4-difluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol);2-[(3,4-difluorophenyl)-hydroxymethyl]-5-(4-ethylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;2-(5-fluoro-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(4-fluorophenyl)methyl]oxolane-3,4-diol;2-[(4-fluorophenyl)-hydroxymethyl]-5-(4-methylthieno[3,4-d]pyrimidin-7-yl)oxolane-3,4-diol.

Molecular Properties

• Compound Name: bis(2-[1-(4-chloro-3-fluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol);bis(2-[1-(3,4-difluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol);2-[(3,4-difluorophenyl)-hydroxymethyl]-5-(4-ethylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;2-(5-fluoro-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(4-fluorophenyl)methyl]oxolane-3,4-diol;2-[(4-fluorophenyl)-hydroxymethyl]-5-(4-methylthieno[3,4-d]pyrimidin-7-yl)oxolane-3,4-diol
• PubChem CID: 158917994
• Molecular Formula: C131H129Cl2F11N20O27S
• Molecular Weight: 2727.54 g/mol
• Exact Mass: 2724.83
• IUPAC Name: bis(2-[1-(4-chloro-3-fluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol);bis(2-[1-(3,4-difluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol);2-[(3,4-difluorophenyl)-hydroxymethyl]-5-(4-ethylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;2-(5-fluoro-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(4-fluorophenyl)methyl]oxolane-3,4-diol;2-[(4-fluorophenyl)-hydroxymethyl]-5-(4-methylthieno[3,4-d]pyrimidin-7-yl)oxolane-3,4-diol
• SMILES: CCc1ncnc2c1ccn2C1OC(C(O)c2ccc(F)c(F)c2)C(O)C1O.Cc1ncnc2c(C3OC(C(O)c4ccc(F)cc4)C(O)C3O)scc12.Cc1ncnc2c1c(F)cn2C1OC(Cc2ccc(F)cc2)C(O)C1O.Cc1ncnc2c1ccn2C1OC(C(C)(O)c2ccc(Cl)c(F)c2)C(O)C1O.Cc1ncnc2c1ccn2C1OC(C(C)(O)c2ccc(Cl)c(F)c2)C(O)C1O.Cc1ncnc2c1ccn2C1OC(C(C)(O)c2ccc(F)c(F)c2)C(O)C1O.Cc1ncnc2c1ccn2C1OC(C(C)(O)c2ccc(F)c(F)c2)C(O)C1O
• InChI: InChI=1S/2C19H19ClFN3O4.3C19H19F2N3O4.C18H17F2N3O3.C18H17FN2O4S/c4*1-9-11-5-6-24(17(11)23-8-22-9)18-15(26)14(25)16(28-18)19(2,27)10-3-4-12(20)13(21)7-10;1-2-13-10-5-6-24(18(10)23-8-22-13)19-16(27)15(26)17(28-19)14(25)9-3-4-11(20)12(21)7-9;1-9-14-12(20)7-23(17(14)22-8-21-9)18-16(25)15(24)13(26-18)6-10-2-4-11(19)5-3-10;1-8-11-6-26-18(12(11)21-7-20-8)17-15(24)14(23)16(25-17)13(22)9-2-4-10(19)5-3-9/h4*3-8,14-16,18,25-27H,1-2H3;3-8,14-17,19,25-27H,2H2,1H3;2-5,7-8,13,15-16,18,24-25H,6H2,1H3;2-7,13-17,22-24H,1H3
• InChIKey: JHMAFVIEGGXVFX-UHFFFAOYSA-N
• XLogP: 12.75
• TPSA: 679.25 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 48
• Rotatable Bonds: 22
• Heavy Atoms: 192
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2727.54
LogP ≤ 5	12.75
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	48

Frequently Asked Questions

What is the IUPAC name of bis(2-[1-(4-chloro-3-fluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol);bis(2-[1-(3,4-difluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol);2-[(3,4-difluorophenyl)-hydroxymethyl]-5-(4-ethylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;2-(5-fluoro-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(4-fluorophenyl)methyl]oxolane-3,4-diol;2-[(4-fluorophenyl)-hydroxymethyl]-5-(4-methylthieno[3,4-d]pyrimidin-7-yl)oxolane-3,4-diol?

The IUPAC name of bis(2-[1-(4-chloro-3-fluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol);bis(2-[1-(3,4-difluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol);2-[(3,4-difluorophenyl)-hydroxymethyl]-5-(4-ethylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;2-(5-fluoro-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(4-fluorophenyl)methyl]oxolane-3,4-diol;2-[(4-fluorophenyl)-hydroxymethyl]-5-(4-methylthieno[3,4-d]pyrimidin-7-yl)oxolane-3,4-diol (CID 158917994) is bis(2-[1-(4-chloro-3-fluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol);bis(2-[1-(3,4-difluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol);2-[(3,4-difluorophenyl)-hydroxymethyl]-5-(4-ethylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;2-(5-fluoro-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(4-fluorophenyl)methyl]oxolane-3,4-diol;2-[(4-fluorophenyl)-hydroxymethyl]-5-(4-methylthieno[3,4-d]pyrimidin-7-yl)oxolane-3,4-diol.

What is the SMILES notation for bis(2-[1-(4-chloro-3-fluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol);bis(2-[1-(3,4-difluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol);2-[(3,4-difluorophenyl)-hydroxymethyl]-5-(4-ethylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;2-(5-fluoro-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(4-fluorophenyl)methyl]oxolane-3,4-diol;2-[(4-fluorophenyl)-hydroxymethyl]-5-(4-methylthieno[3,4-d]pyrimidin-7-yl)oxolane-3,4-diol?

The canonical SMILES for bis(2-[1-(4-chloro-3-fluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol);bis(2-[1-(3,4-difluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol);2-[(3,4-difluorophenyl)-hydroxymethyl]-5-(4-ethylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;2-(5-fluoro-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(4-fluorophenyl)methyl]oxolane-3,4-diol;2-[(4-fluorophenyl)-hydroxymethyl]-5-(4-methylthieno[3,4-d]pyrimidin-7-yl)oxolane-3,4-diol is CCc1ncnc2c1ccn2C1OC(C(O)c2ccc(F)c(F)c2)C(O)C1O.Cc1ncnc2c(C3OC(C(O)c4ccc(F)cc4)C(O)C3O)scc12.Cc1ncnc2c1c(F)cn2C1OC(Cc2ccc(F)cc2)C(O)C1O.Cc1ncnc2c1ccn2C1OC(C(C)(O)c2ccc(Cl)c(F)c2)C(O)C1O.Cc1ncnc2c1ccn2C1OC(C(C)(O)c2ccc(Cl)c(F)c2)C(O)C1O.Cc1ncnc2c1ccn2C1OC(C(C)(O)c2ccc(F)c(F)c2)C(O)C1O.Cc1ncnc2c1ccn2C1OC(C(C)(O)c2ccc(F)c(F)c2)C(O)C1O.

What is the InChIKey of bis(2-[1-(4-chloro-3-fluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol);bis(2-[1-(3,4-difluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol);2-[(3,4-difluorophenyl)-hydroxymethyl]-5-(4-ethylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;2-(5-fluoro-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(4-fluorophenyl)methyl]oxolane-3,4-diol;2-[(4-fluorophenyl)-hydroxymethyl]-5-(4-methylthieno[3,4-d]pyrimidin-7-yl)oxolane-3,4-diol?

The InChIKey is JHMAFVIEGGXVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H19ClFN3O4.3C19H19F2N3O4.C18H17F2N3O3.C18H17FN2O4S/c4*1-9-11-5-6-24(17(11)23-8-22-9)18-15(26)14(25)16(28-18)19(2,27)10-3-4-12(20)13(21)7-10;1-2-13-10-5-6-24(18(10)23-8-22-13)19-16(27)15(26)17(28-19)14(25)9-3-4-11(20)12(21)7-9;1-9-14-12(20)7-23(17(14)22-8-21-9)18-16(25)15(24)13(26-18)6-10-2-4-11(19)5-3-10;1-8-11-6-26-18(12(11)21-7-20-8)17-15(24)14(23)16(25-17)13(22)9-2-4-10(19)5-3-9/h4*3-8,14-16,18,25-27H,1-2H3;3-8,14-17,19,25-27H,2H2,1H3;2-5,7-8,13,15-16,18,24-25H,6H2,1H3;2-7,13-17,22-24H,1H3.

What are the key properties of bis(2-[1-(4-chloro-3-fluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol);bis(2-[1-(3,4-difluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol);2-[(3,4-difluorophenyl)-hydroxymethyl]-5-(4-ethylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;2-(5-fluoro-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(4-fluorophenyl)methyl]oxolane-3,4-diol;2-[(4-fluorophenyl)-hydroxymethyl]-5-(4-methylthieno[3,4-d]pyrimidin-7-yl)oxolane-3,4-diol?

bis(2-[1-(4-chloro-3-fluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol);bis(2-[1-(3,4-difluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol);2-[(3,4-difluorophenyl)-hydroxymethyl]-5-(4-ethylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;2-(5-fluoro-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(4-fluorophenyl)methyl]oxolane-3,4-diol;2-[(4-fluorophenyl)-hydroxymethyl]-5-(4-methylthieno[3,4-d]pyrimidin-7-yl)oxolane-3,4-diol has a molecular weight of 2727.54 g/mol, XLogP of 12.75, 22 rotatable bonds, 20 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-[1-(4-chloro-3-fluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol);bis(2-[1-(3,4-difluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol);2-[(3,4-difluorophenyl)-hydroxymethyl]-5-(4-ethylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;2-(5-fluoro-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(4-fluorophenyl)methyl]oxolane-3,4-diol;2-[(4-fluorophenyl)-hydroxymethyl]-5-(4-methylthieno[3,4-d]pyrimidin-7-yl)oxolane-3,4-diol is sourced from PubChem (CID 158917994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).