2-[amino-(4-chloro-3-fluorophenyl)methyl]-5-pyrrolo[2,3-d]pyrimidin-7-yloxolane-3,4-diol;2-[(4-chloro-3-fluorophenyl)-hydroxymethyl]-5-pyrrolo[2,3-d]pyrimidin-7-yloxolane-3,4-diol;2-[(3,4-difluorophenyl)-hydroxymethyl]-5-pyrrolo[2,3-b]pyridin-1-yloxolane-3,4-diol;6-[[3,4-dihydroxy-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]-hydroxymethyl]-1H-pyridin-2-one;2-[[4-fluoro-3-(hydroxymethyl)phenyl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol

C88H85Cl2F5N16O21 — CID 159510393

About 2-[amino-(4-chloro-3-fluorophenyl)methyl]-5-pyrrolo[2,3-d]pyrimidin-7-yloxolane-3,4-diol;2-[(4-chloro-3-fluorophenyl)-hydroxymethyl]-5-pyrrolo[2,3-d]pyrimidin-7-yloxolane-3,4-diol;2-[(3,4-difluorophenyl)-hydroxymethyl]-5-pyrrolo[2,3-b]pyridin-1-yloxolane-3,4-diol;6-[[3,4-dihydroxy-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]-hydroxymethyl]-1H-pyridin-2-one;2-[[4-fluoro-3-(hydroxymethyl)phenyl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol

2-[amino-(4-chloro-3-fluorophenyl)methyl]-5-pyrrolo[2,3-d]pyrimidin-7-yloxolane-3,4-diol;2-[(4-chloro-3-fluorophenyl)-hydroxymethyl]-5-pyrrolo[2,3-d]pyrimidin-7-yloxolane-3,4-diol;2-[(3,4-difluorophenyl)-hydroxymethyl]-5-pyrrolo[2,3-b]pyridin-1-yloxolane-3,4-diol;6-[[3,4-dihydroxy-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]-hydroxymethyl]-1H-pyridin-2-one;2-[[4-fluoro-3-(hydroxymethyl)phenyl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol (PubChem CID 159510393) has the molecular formula C88H85Cl2F5N16O21 and a molecular weight of 1868.63 g/mol. Its IUPAC name is 2-[amino-(4-chloro-3-fluorophenyl)methyl]-5-pyrrolo[2,3-d]pyrimidin-7-yloxolane-3,4-diol;2-[(4-chloro-3-fluorophenyl)-hydroxymethyl]-5-pyrrolo[2,3-d]pyrimidin-7-yloxolane-3,4-diol;2-[(3,4-difluorophenyl)-hydroxymethyl]-5-pyrrolo[2,3-b]pyridin-1-yloxolane-3,4-diol;6-[[3,4-dihydroxy-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]-hydroxymethyl]-1H-pyridin-2-one;2-[[4-fluoro-3-(hydroxymethyl)phenyl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol.

Molecular Properties

• Compound Name: 2-[amino-(4-chloro-3-fluorophenyl)methyl]-5-pyrrolo[2,3-d]pyrimidin-7-yloxolane-3,4-diol;2-[(4-chloro-3-fluorophenyl)-hydroxymethyl]-5-pyrrolo[2,3-d]pyrimidin-7-yloxolane-3,4-diol;2-[(3,4-difluorophenyl)-hydroxymethyl]-5-pyrrolo[2,3-b]pyridin-1-yloxolane-3,4-diol;6-[[3,4-dihydroxy-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]-hydroxymethyl]-1H-pyridin-2-one;2-[[4-fluoro-3-(hydroxymethyl)phenyl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
• PubChem CID: 159510393
• Molecular Formula: C88H85Cl2F5N16O21
• Molecular Weight: 1868.63 g/mol
• Exact Mass: 1866.54
• IUPAC Name: 2-[amino-(4-chloro-3-fluorophenyl)methyl]-5-pyrrolo[2,3-d]pyrimidin-7-yloxolane-3,4-diol;2-[(4-chloro-3-fluorophenyl)-hydroxymethyl]-5-pyrrolo[2,3-d]pyrimidin-7-yloxolane-3,4-diol;2-[(3,4-difluorophenyl)-hydroxymethyl]-5-pyrrolo[2,3-b]pyridin-1-yloxolane-3,4-diol;6-[[3,4-dihydroxy-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]-hydroxymethyl]-1H-pyridin-2-one;2-[[4-fluoro-3-(hydroxymethyl)phenyl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
• SMILES: Cc1ncnc2c1ccn2C1OC(C(O)c2ccc(F)c(CO)c2)C(O)C1O.Cc1ncnc2c1ccn2C1OC(C(O)c2cccc(=O)[nH]2)C(O)C1O.NC(c1ccc(Cl)c(F)c1)C1OC(n2ccc3cncnc32)C(O)C1O.OC(c1ccc(Cl)c(F)c1)C1OC(n2ccc3cncnc32)C(O)C1O.OC(c1ccc(F)c(F)c1)C1OC(n2ccc3cccnc32)C(O)C1O
• InChI: InChI=1S/C19H20FN3O5.C18H16F2N2O4.C17H16ClFN4O3.C17H15ClFN3O4.C17H18N4O5/c1-9-12-4-5-23(18(12)22-8-21-9)19-16(27)15(26)17(28-19)14(25)10-2-3-13(20)11(6-10)7-24;19-11-4-3-10(8-12(11)20)13(23)16-14(24)15(25)18(26-16)22-7-5-9-2-1-6-21-17(9)22;18-10-2-1-8(5-11(10)19)12(20)15-13(24)14(25)17(26-15)23-4-3-9-6-21-7-22-16(9)23;18-10-2-1-8(5-11(10)19)12(23)15-13(24)14(25)17(26-15)22-4-3-9-6-20-7-21-16(9)22;1-8-9-5-6-21(16(9)19-7-18-8)17-14(25)13(24)15(26-17)12(23)10-3-2-4-11(22)20-10/h2-6,8,14-17,19,24-27H,7H2,1H3;1-8,13-16,18,23-25H;1-7,12-15,17,24-25H,20H2;1-7,12-15,17,23-25H;2-7,12-15,17,23-25H,1H3,(H,20,22)
• InChIKey: MANHFFZZXHGQLT-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 549.14 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 36
• Rotatable Bonds: 16
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1868.63
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	36

Frequently Asked Questions

What is the IUPAC name of 2-[amino-(4-chloro-3-fluorophenyl)methyl]-5-pyrrolo[2,3-d]pyrimidin-7-yloxolane-3,4-diol;2-[(4-chloro-3-fluorophenyl)-hydroxymethyl]-5-pyrrolo[2,3-d]pyrimidin-7-yloxolane-3,4-diol;2-[(3,4-difluorophenyl)-hydroxymethyl]-5-pyrrolo[2,3-b]pyridin-1-yloxolane-3,4-diol;6-[[3,4-dihydroxy-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]-hydroxymethyl]-1H-pyridin-2-one;2-[[4-fluoro-3-(hydroxymethyl)phenyl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?

The IUPAC name of 2-[amino-(4-chloro-3-fluorophenyl)methyl]-5-pyrrolo[2,3-d]pyrimidin-7-yloxolane-3,4-diol;2-[(4-chloro-3-fluorophenyl)-hydroxymethyl]-5-pyrrolo[2,3-d]pyrimidin-7-yloxolane-3,4-diol;2-[(3,4-difluorophenyl)-hydroxymethyl]-5-pyrrolo[2,3-b]pyridin-1-yloxolane-3,4-diol;6-[[3,4-dihydroxy-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]-hydroxymethyl]-1H-pyridin-2-one;2-[[4-fluoro-3-(hydroxymethyl)phenyl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol (CID 159510393) is 2-[amino-(4-chloro-3-fluorophenyl)methyl]-5-pyrrolo[2,3-d]pyrimidin-7-yloxolane-3,4-diol;2-[(4-chloro-3-fluorophenyl)-hydroxymethyl]-5-pyrrolo[2,3-d]pyrimidin-7-yloxolane-3,4-diol;2-[(3,4-difluorophenyl)-hydroxymethyl]-5-pyrrolo[2,3-b]pyridin-1-yloxolane-3,4-diol;6-[[3,4-dihydroxy-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]-hydroxymethyl]-1H-pyridin-2-one;2-[[4-fluoro-3-(hydroxymethyl)phenyl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol.

What is the SMILES notation for 2-[amino-(4-chloro-3-fluorophenyl)methyl]-5-pyrrolo[2,3-d]pyrimidin-7-yloxolane-3,4-diol;2-[(4-chloro-3-fluorophenyl)-hydroxymethyl]-5-pyrrolo[2,3-d]pyrimidin-7-yloxolane-3,4-diol;2-[(3,4-difluorophenyl)-hydroxymethyl]-5-pyrrolo[2,3-b]pyridin-1-yloxolane-3,4-diol;6-[[3,4-dihydroxy-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]-hydroxymethyl]-1H-pyridin-2-one;2-[[4-fluoro-3-(hydroxymethyl)phenyl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?

The canonical SMILES for 2-[amino-(4-chloro-3-fluorophenyl)methyl]-5-pyrrolo[2,3-d]pyrimidin-7-yloxolane-3,4-diol;2-[(4-chloro-3-fluorophenyl)-hydroxymethyl]-5-pyrrolo[2,3-d]pyrimidin-7-yloxolane-3,4-diol;2-[(3,4-difluorophenyl)-hydroxymethyl]-5-pyrrolo[2,3-b]pyridin-1-yloxolane-3,4-diol;6-[[3,4-dihydroxy-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]-hydroxymethyl]-1H-pyridin-2-one;2-[[4-fluoro-3-(hydroxymethyl)phenyl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol is Cc1ncnc2c1ccn2C1OC(C(O)c2ccc(F)c(CO)c2)C(O)C1O.Cc1ncnc2c1ccn2C1OC(C(O)c2cccc(=O)[nH]2)C(O)C1O.NC(c1ccc(Cl)c(F)c1)C1OC(n2ccc3cncnc32)C(O)C1O.OC(c1ccc(Cl)c(F)c1)C1OC(n2ccc3cncnc32)C(O)C1O.OC(c1ccc(F)c(F)c1)C1OC(n2ccc3cccnc32)C(O)C1O.

What is the InChIKey of 2-[amino-(4-chloro-3-fluorophenyl)methyl]-5-pyrrolo[2,3-d]pyrimidin-7-yloxolane-3,4-diol;2-[(4-chloro-3-fluorophenyl)-hydroxymethyl]-5-pyrrolo[2,3-d]pyrimidin-7-yloxolane-3,4-diol;2-[(3,4-difluorophenyl)-hydroxymethyl]-5-pyrrolo[2,3-b]pyridin-1-yloxolane-3,4-diol;6-[[3,4-dihydroxy-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]-hydroxymethyl]-1H-pyridin-2-one;2-[[4-fluoro-3-(hydroxymethyl)phenyl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?

The InChIKey is MANHFFZZXHGQLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O5.C18H16F2N2O4.C17H16ClFN4O3.C17H15ClFN3O4.C17H18N4O5/c1-9-12-4-5-23(18(12)22-8-21-9)19-16(27)15(26)17(28-19)14(25)10-2-3-13(20)11(6-10)7-24;19-11-4-3-10(8-12(11)20)13(23)16-14(24)15(25)18(26-16)22-7-5-9-2-1-6-21-17(9)22;18-10-2-1-8(5-11(10)19)12(20)15-13(24)14(25)17(26-15)23-4-3-9-6-21-7-22-16(9)23;18-10-2-1-8(5-11(10)19)12(23)15-13(24)14(25)17(26-15)22-4-3-9-6-20-7-21-16(9)22;1-8-9-5-6-21(16(9)19-7-18-8)17-14(25)13(24)15(26-17)12(23)10-3-2-4-11(22)20-10/h2-6,8,14-17,19,24-27H,7H2,1H3;1-8,13-16,18,23-25H;1-7,12-15,17,24-25H,20H2;1-7,12-15,17,23-25H;2-7,12-15,17,23-25H,1H3,(H,20,22).

What are the key properties of 2-[amino-(4-chloro-3-fluorophenyl)methyl]-5-pyrrolo[2,3-d]pyrimidin-7-yloxolane-3,4-diol;2-[(4-chloro-3-fluorophenyl)-hydroxymethyl]-5-pyrrolo[2,3-d]pyrimidin-7-yloxolane-3,4-diol;2-[(3,4-difluorophenyl)-hydroxymethyl]-5-pyrrolo[2,3-b]pyridin-1-yloxolane-3,4-diol;6-[[3,4-dihydroxy-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]-hydroxymethyl]-1H-pyridin-2-one;2-[[4-fluoro-3-(hydroxymethyl)phenyl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?

2-[amino-(4-chloro-3-fluorophenyl)methyl]-5-pyrrolo[2,3-d]pyrimidin-7-yloxolane-3,4-diol;2-[(4-chloro-3-fluorophenyl)-hydroxymethyl]-5-pyrrolo[2,3-d]pyrimidin-7-yloxolane-3,4-diol;2-[(3,4-difluorophenyl)-hydroxymethyl]-5-pyrrolo[2,3-b]pyridin-1-yloxolane-3,4-diol;6-[[3,4-dihydroxy-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]-hydroxymethyl]-1H-pyridin-2-one;2-[[4-fluoro-3-(hydroxymethyl)phenyl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol has a molecular weight of 1868.63 g/mol, XLogP of 5.29, 16 rotatable bonds, 17 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[amino-(4-chloro-3-fluorophenyl)methyl]-5-pyrrolo[2,3-d]pyrimidin-7-yloxolane-3,4-diol;2-[(4-chloro-3-fluorophenyl)-hydroxymethyl]-5-pyrrolo[2,3-d]pyrimidin-7-yloxolane-3,4-diol;2-[(3,4-difluorophenyl)-hydroxymethyl]-5-pyrrolo[2,3-b]pyridin-1-yloxolane-3,4-diol;6-[[3,4-dihydroxy-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]-hydroxymethyl]-1H-pyridin-2-one;2-[[4-fluoro-3-(hydroxymethyl)phenyl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol is sourced from PubChem (CID 159510393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).