bis(2-[(3,4-difluorophenyl)-hydroxymethyl]-5-(4-ethylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol);2-[(3,4-difluorophenyl)-(methylamino)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;2-[hydroxy-(2-methyl-4-pyridinyl)methyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol;2-[hydroxy-(6-methyl-3-pyridinyl)methyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol

C95H100F6N16O19 — CID 158621824

About bis(2-[(3,4-difluorophenyl)-hydroxymethyl]-5-(4-ethylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol);2-[(3,4-difluorophenyl)-(methylamino)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;2-[hydroxy-(2-methyl-4-pyridinyl)methyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol;2-[hydroxy-(6-methyl-3-pyridinyl)methyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol

bis(2-[(3,4-difluorophenyl)-hydroxymethyl]-5-(4-ethylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol);2-[(3,4-difluorophenyl)-(methylamino)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;2-[hydroxy-(2-methyl-4-pyridinyl)methyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol;2-[hydroxy-(6-methyl-3-pyridinyl)methyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol (PubChem CID 158621824) has the molecular formula C95H100F6N16O19 and a molecular weight of 1883.93 g/mol. Its IUPAC name is bis(2-[(3,4-difluorophenyl)-hydroxymethyl]-5-(4-ethylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol);2-[(3,4-difluorophenyl)-(methylamino)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;2-[hydroxy-(2-methyl-4-pyridinyl)methyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol;2-[hydroxy-(6-methyl-3-pyridinyl)methyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol.

Molecular Properties

• Compound Name: bis(2-[(3,4-difluorophenyl)-hydroxymethyl]-5-(4-ethylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol);2-[(3,4-difluorophenyl)-(methylamino)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;2-[hydroxy-(2-methyl-4-pyridinyl)methyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol;2-[hydroxy-(6-methyl-3-pyridinyl)methyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol
• PubChem CID: 158621824
• Molecular Formula: C95H100F6N16O19
• Molecular Weight: 1883.93 g/mol
• Exact Mass: 1882.73
• IUPAC Name: bis(2-[(3,4-difluorophenyl)-hydroxymethyl]-5-(4-ethylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol);2-[(3,4-difluorophenyl)-(methylamino)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;2-[hydroxy-(2-methyl-4-pyridinyl)methyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol;2-[hydroxy-(6-methyl-3-pyridinyl)methyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol
• SMILES: CCc1ncnc2c1ccn2C1OC(C(O)c2ccc(F)c(F)c2)C(O)C1O.CCc1ncnc2c1ccn2C1OC(C(O)c2ccc(F)c(F)c2)C(O)C1O.CNC(c1ccc(F)c(F)c1)C1OC(n2ccc3c(C)ncnc32)C(O)C1O.Cc1cc(C(O)C2OC(n3ccc4c(C)ccnc43)C(O)C2O)ccn1.Cc1ccc(C(O)C2OC(n3ccc4c(C)ccnc43)C(O)C2O)cn1
• InChI: InChI=1S/C19H20F2N4O3.2C19H19F2N3O4.2C19H21N3O4/c1-9-11-5-6-25(18(11)24-8-23-9)19-16(27)15(26)17(28-19)14(22-2)10-3-4-12(20)13(21)7-10;2*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;1-10-3-6-21-18-13(10)5-8-22(18)19-16(25)15(24)17(26-19)14(23)12-4-7-20-11(2)9-12;1-10-5-7-20-18-13(10)6-8-22(18)19-16(25)15(24)17(26-19)14(23)12-4-3-11(2)21-9-12/h3-8,14-17,19,22,26-27H,1-2H3;2*3-8,14-17,19,25-27H,2H2,1H3;2*3-9,14-17,19,23-25H,1-2H3
• InChIKey: HYCBTHROEPOQCI-UHFFFAOYSA-N
• XLogP: 7.65
• TPSA: 494.95 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 35
• Rotatable Bonds: 18
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1883.93
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	35

Frequently Asked Questions

What is the IUPAC name of bis(2-[(3,4-difluorophenyl)-hydroxymethyl]-5-(4-ethylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol);2-[(3,4-difluorophenyl)-(methylamino)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;2-[hydroxy-(2-methyl-4-pyridinyl)methyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol;2-[hydroxy-(6-methyl-3-pyridinyl)methyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol?

The IUPAC name of bis(2-[(3,4-difluorophenyl)-hydroxymethyl]-5-(4-ethylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol);2-[(3,4-difluorophenyl)-(methylamino)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;2-[hydroxy-(2-methyl-4-pyridinyl)methyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol;2-[hydroxy-(6-methyl-3-pyridinyl)methyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol (CID 158621824) is bis(2-[(3,4-difluorophenyl)-hydroxymethyl]-5-(4-ethylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol);2-[(3,4-difluorophenyl)-(methylamino)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;2-[hydroxy-(2-methyl-4-pyridinyl)methyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol;2-[hydroxy-(6-methyl-3-pyridinyl)methyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol.

What is the SMILES notation for bis(2-[(3,4-difluorophenyl)-hydroxymethyl]-5-(4-ethylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol);2-[(3,4-difluorophenyl)-(methylamino)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;2-[hydroxy-(2-methyl-4-pyridinyl)methyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol;2-[hydroxy-(6-methyl-3-pyridinyl)methyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol?

The canonical SMILES for bis(2-[(3,4-difluorophenyl)-hydroxymethyl]-5-(4-ethylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol);2-[(3,4-difluorophenyl)-(methylamino)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;2-[hydroxy-(2-methyl-4-pyridinyl)methyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol;2-[hydroxy-(6-methyl-3-pyridinyl)methyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol is CCc1ncnc2c1ccn2C1OC(C(O)c2ccc(F)c(F)c2)C(O)C1O.CCc1ncnc2c1ccn2C1OC(C(O)c2ccc(F)c(F)c2)C(O)C1O.CNC(c1ccc(F)c(F)c1)C1OC(n2ccc3c(C)ncnc32)C(O)C1O.Cc1cc(C(O)C2OC(n3ccc4c(C)ccnc43)C(O)C2O)ccn1.Cc1ccc(C(O)C2OC(n3ccc4c(C)ccnc43)C(O)C2O)cn1.

What is the InChIKey of bis(2-[(3,4-difluorophenyl)-hydroxymethyl]-5-(4-ethylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol);2-[(3,4-difluorophenyl)-(methylamino)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;2-[hydroxy-(2-methyl-4-pyridinyl)methyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol;2-[hydroxy-(6-methyl-3-pyridinyl)methyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol?

The InChIKey is HYCBTHROEPOQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N4O3.2C19H19F2N3O4.2C19H21N3O4/c1-9-11-5-6-25(18(11)24-8-23-9)19-16(27)15(26)17(28-19)14(22-2)10-3-4-12(20)13(21)7-10;2*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;1-10-3-6-21-18-13(10)5-8-22(18)19-16(25)15(24)17(26-19)14(23)12-4-7-20-11(2)9-12;1-10-5-7-20-18-13(10)6-8-22(18)19-16(25)15(24)17(26-19)14(23)12-4-3-11(2)21-9-12/h3-8,14-17,19,22,26-27H,1-2H3;2*3-8,14-17,19,25-27H,2H2,1H3;2*3-9,14-17,19,23-25H,1-2H3.

What are the key properties of bis(2-[(3,4-difluorophenyl)-hydroxymethyl]-5-(4-ethylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol);2-[(3,4-difluorophenyl)-(methylamino)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;2-[hydroxy-(2-methyl-4-pyridinyl)methyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol;2-[hydroxy-(6-methyl-3-pyridinyl)methyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol?

bis(2-[(3,4-difluorophenyl)-hydroxymethyl]-5-(4-ethylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol);2-[(3,4-difluorophenyl)-(methylamino)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;2-[hydroxy-(2-methyl-4-pyridinyl)methyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol;2-[hydroxy-(6-methyl-3-pyridinyl)methyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol has a molecular weight of 1883.93 g/mol, XLogP of 7.65, 18 rotatable bonds, 15 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-[(3,4-difluorophenyl)-hydroxymethyl]-5-(4-ethylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol);2-[(3,4-difluorophenyl)-(methylamino)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;2-[hydroxy-(2-methyl-4-pyridinyl)methyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol;2-[hydroxy-(6-methyl-3-pyridinyl)methyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol is sourced from PubChem (CID 158621824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).