1-[(3aR,4R,6R,6aS)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-yn-1-one

C17H17N3O4 — CID 122482745

About 1-[(3aR,4R,6R,6aS)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-yn-1-one

1-[(3aR,4R,6R,6aS)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-yn-1-one (PubChem CID 122482745) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is 1-[(3aR,4R,6R,6aS)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-yn-1-one.

Molecular Properties

• Compound Name: 1-[(3aR,4R,6R,6aS)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-yn-1-one
• PubChem CID: 122482745
• Molecular Formula: C17H17N3O4
• Molecular Weight: 327.34 g/mol
• Exact Mass: 327.12
• IUPAC Name: 1-[(3aR,4R,6R,6aS)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-yn-1-one
• SMILES: C#CC(=O)[C@@H]1O[C@@H](n2ccc3c(C)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21
• InChI: InChI=1S/C17H17N3O4/c1-5-11(21)12-13-14(24-17(3,4)23-13)16(22-12)20-7-6-10-9(2)18-8-19-15(10)20/h1,6-8,12-14,16H,2-4H3/t12-,13+,14+,16+/m0/s1
• InChIKey: IHNLZMNRSOBCNN-DSJMHWKBSA-N
• XLogP: 1.36
• TPSA: 75.47 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	327.34
LogP ≤ 5	1.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,4R,6R,6aS)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-yn-1-one?

The IUPAC name of 1-[(3aR,4R,6R,6aS)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-yn-1-one (CID 122482745) is 1-[(3aR,4R,6R,6aS)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-yn-1-one.

What is the SMILES notation for 1-[(3aR,4R,6R,6aS)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-yn-1-one?

The canonical SMILES for 1-[(3aR,4R,6R,6aS)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-yn-1-one is C#CC(=O)[C@@H]1O[C@@H](n2ccc3c(C)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21.

What is the InChIKey of 1-[(3aR,4R,6R,6aS)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-yn-1-one?

The InChIKey is IHNLZMNRSOBCNN-DSJMHWKBSA-N. The full InChI is InChI=1S/C17H17N3O4/c1-5-11(21)12-13-14(24-17(3,4)23-13)16(22-12)20-7-6-10-9(2)18-8-19-15(10)20/h1,6-8,12-14,16H,2-4H3/t12-,13+,14+,16+/m0/s1.

What are the key properties of 1-[(3aR,4R,6R,6aS)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-yn-1-one?

1-[(3aR,4R,6R,6aS)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-yn-1-one has a molecular weight of 327.34 g/mol, XLogP of 1.36, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3aR,4R,6R,6aS)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-yn-1-one is sourced from PubChem (CID 122482745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).