[(3aR,4R,6R,6aR)-4-(4-chloro-5-fluoro-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol

C15H17ClFN3O4 — CID 155769063

About [(3aR,4R,6R,6aR)-4-(4-chloro-5-fluoro-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol

[(3aR,4R,6R,6aR)-4-(4-chloro-5-fluoro-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol (PubChem CID 155769063) has the molecular formula C15H17ClFN3O4 and a molecular weight of 357.77 g/mol. Its IUPAC name is [(3aR,4R,6R,6aR)-4-(4-chloro-5-fluoro-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol.

Molecular Properties

• Compound Name: [(3aR,4R,6R,6aR)-4-(4-chloro-5-fluoro-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
• PubChem CID: 155769063
• Molecular Formula: C15H17ClFN3O4
• Molecular Weight: 357.77 g/mol
• Exact Mass: 357.09
• IUPAC Name: [(3aR,4R,6R,6aR)-4-(4-chloro-5-fluoro-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
• SMILES: Cc1nc(Cl)c2c(F)cn([C@@H]3O[C@H](CO)[C@H]4OC(C)(C)O[C@H]43)c2n1
• InChI: InChI=1S/C15H17ClFN3O4/c1-6-18-12(16)9-7(17)4-20(13(9)19-6)14-11-10(8(5-21)22-14)23-15(2,3)24-11/h4,8,10-11,14,21H,5H2,1-3H3/t8-,10-,11-,14-/m1/s1
• InChIKey: ZBPLSNDXYAVJQP-IDTAVKCVSA-N
• XLogP: 1.94
• TPSA: 78.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	357.77
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6R,6aR)-4-(4-chloro-5-fluoro-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol?

The IUPAC name of [(3aR,4R,6R,6aR)-4-(4-chloro-5-fluoro-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol (CID 155769063) is [(3aR,4R,6R,6aR)-4-(4-chloro-5-fluoro-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol.

What is the SMILES notation for [(3aR,4R,6R,6aR)-4-(4-chloro-5-fluoro-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol?

The canonical SMILES for [(3aR,4R,6R,6aR)-4-(4-chloro-5-fluoro-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol is Cc1nc(Cl)c2c(F)cn([C@@H]3O[C@H](CO)[C@H]4OC(C)(C)O[C@H]43)c2n1.

What is the InChIKey of [(3aR,4R,6R,6aR)-4-(4-chloro-5-fluoro-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol?

The InChIKey is ZBPLSNDXYAVJQP-IDTAVKCVSA-N. The full InChI is InChI=1S/C15H17ClFN3O4/c1-6-18-12(16)9-7(17)4-20(13(9)19-6)14-11-10(8(5-21)22-14)23-15(2,3)24-11/h4,8,10-11,14,21H,5H2,1-3H3/t8-,10-,11-,14-/m1/s1.

What are the key properties of [(3aR,4R,6R,6aR)-4-(4-chloro-5-fluoro-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol?

[(3aR,4R,6R,6aR)-4-(4-chloro-5-fluoro-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol has a molecular weight of 357.77 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,4R,6R,6aR)-4-(4-chloro-5-fluoro-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol is sourced from PubChem (CID 155769063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).