(2R,3R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol;azane;[(2R,3R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethyl-4,4-difluorooxolan-3-yl] benzoate;propan-2-ol

C33H39ClF4N8O7 — CID 158499895

About (2R,3R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol;azane;[(2R,3R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethyl-4,4-difluorooxolan-3-yl] benzoate;propan-2-ol

(2R,3R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol;azane;[(2R,3R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethyl-4,4-difluorooxolan-3-yl] benzoate;propan-2-ol (PubChem CID 158499895) has the molecular formula C33H39ClF4N8O7 and a molecular weight of 771.17 g/mol. Its IUPAC name is (2R,3R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol;azane;[(2R,3R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethyl-4,4-difluorooxolan-3-yl] benzoate;propan-2-ol.

Molecular Properties

• Compound Name: (2R,3R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol;azane;[(2R,3R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethyl-4,4-difluorooxolan-3-yl] benzoate;propan-2-ol
• PubChem CID: 158499895
• Molecular Formula: C33H39ClF4N8O7
• Molecular Weight: 771.17 g/mol
• Exact Mass: 770.26
• IUPAC Name: (2R,3R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol;azane;[(2R,3R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethyl-4,4-difluorooxolan-3-yl] benzoate;propan-2-ol
• SMILES: CC(C)O.CC[C@H]1O[C@@H](n2ccc3c(Cl)ncnc32)C(F)(F)[C@@H]1OC(=O)c1ccccc1.N.Nc1ncnc2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)C1(F)F
• InChI: InChI=1S/C19H16ClF2N3O3.C11H12F2N4O3.C3H8O.H3N/c1-2-13-14(28-17(26)11-6-4-3-5-7-11)19(21,22)18(27-13)25-9-8-12-15(20)23-10-24-16(12)25;12-11(13)7(19)6(3-18)20-10(11)17-2-1-5-8(14)15-4-16-9(5)17;1-3(2)4;/h3-10,13-14,18H,2H2,1H3;1-2,4,6-7,10,18-19H,3H2,(H2,14,15,16);3-4H,1-2H3;1H3/t13-,14-,18-;6-,7-,10-;;/m11../s1
• InChIKey: AHOZACICSYKPAA-UKXAFWIVSA-N
• XLogP: 4.70
• TPSA: 227.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.17
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (2R,3R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol;azane;[(2R,3R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethyl-4,4-difluorooxolan-3-yl] benzoate;propan-2-ol?

The IUPAC name of (2R,3R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol;azane;[(2R,3R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethyl-4,4-difluorooxolan-3-yl] benzoate;propan-2-ol (CID 158499895) is (2R,3R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol;azane;[(2R,3R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethyl-4,4-difluorooxolan-3-yl] benzoate;propan-2-ol.

What is the SMILES notation for (2R,3R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol;azane;[(2R,3R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethyl-4,4-difluorooxolan-3-yl] benzoate;propan-2-ol?

The canonical SMILES for (2R,3R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol;azane;[(2R,3R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethyl-4,4-difluorooxolan-3-yl] benzoate;propan-2-ol is CC(C)O.CC[C@H]1O[C@@H](n2ccc3c(Cl)ncnc32)C(F)(F)[C@@H]1OC(=O)c1ccccc1.N.Nc1ncnc2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)C1(F)F.

What is the InChIKey of (2R,3R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol;azane;[(2R,3R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethyl-4,4-difluorooxolan-3-yl] benzoate;propan-2-ol?

The InChIKey is AHOZACICSYKPAA-UKXAFWIVSA-N. The full InChI is InChI=1S/C19H16ClF2N3O3.C11H12F2N4O3.C3H8O.H3N/c1-2-13-14(28-17(26)11-6-4-3-5-7-11)19(21,22)18(27-13)25-9-8-12-15(20)23-10-24-16(12)25;12-11(13)7(19)6(3-18)20-10(11)17-2-1-5-8(14)15-4-16-9(5)17;1-3(2)4;/h3-10,13-14,18H,2H2,1H3;1-2,4,6-7,10,18-19H,3H2,(H2,14,15,16);3-4H,1-2H3;1H3/t13-,14-,18-;6-,7-,10-;;/m11../s1.

What are the key properties of (2R,3R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol;azane;[(2R,3R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethyl-4,4-difluorooxolan-3-yl] benzoate;propan-2-ol?

(2R,3R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol;azane;[(2R,3R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethyl-4,4-difluorooxolan-3-yl] benzoate;propan-2-ol has a molecular weight of 771.17 g/mol, XLogP of 4.70, 6 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol;azane;[(2R,3R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethyl-4,4-difluorooxolan-3-yl] benzoate;propan-2-ol is sourced from PubChem (CID 158499895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).