(1S,2R,3aR,4S,6aR)-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-4-triphenylsilyloxy-2,3,3a,4,5,6-hexahydro-1H-pentalene-1,6a-diol

C33H33N3O3Si — CID 156705334

About (1S,2R,3aR,4S,6aR)-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-4-triphenylsilyloxy-2,3,3a,4,5,6-hexahydro-1H-pentalene-1,6a-diol

(1S,2R,3aR,4S,6aR)-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-4-triphenylsilyloxy-2,3,3a,4,5,6-hexahydro-1H-pentalene-1,6a-diol (PubChem CID 156705334) has the molecular formula C33H33N3O3Si and a molecular weight of 547.73 g/mol. Its IUPAC name is (1S,2R,3aR,4S,6aR)-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-4-triphenylsilyloxy-2,3,3a,4,5,6-hexahydro-1H-pentalene-1,6a-diol.

Molecular Properties

• Compound Name: (1S,2R,3aR,4S,6aR)-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-4-triphenylsilyloxy-2,3,3a,4,5,6-hexahydro-1H-pentalene-1,6a-diol
• PubChem CID: 156705334
• Molecular Formula: C33H33N3O3Si
• Molecular Weight: 547.73 g/mol
• Exact Mass: 547.23
• IUPAC Name: (1S,2R,3aR,4S,6aR)-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-4-triphenylsilyloxy-2,3,3a,4,5,6-hexahydro-1H-pentalene-1,6a-diol
• SMILES: Cc1ncnc2c1ccn2[C@@H]1C[C@@H]2[C@@H](O[Si](c3ccccc3)(c3ccccc3)c3ccccc3)CC[C@]2(O)[C@H]1O
• InChI: InChI=1S/C33H33N3O3Si/c1-23-27-18-20-36(32(27)35-22-34-23)29-21-28-30(17-19-33(28,38)31(29)37)39-40(24-11-5-2-6-12-24,25-13-7-3-8-14-25)26-15-9-4-10-16-26/h2-16,18,20,22,28-31,37-38H,17,19,21H2,1H3/t28-,29-,30+,31+,33-/m1/s1
• InChIKey: JBXHJHWVOOVEFL-HVXHYHBXSA-N
• XLogP: 3.24
• TPSA: 80.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.73
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3aR,4S,6aR)-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-4-triphenylsilyloxy-2,3,3a,4,5,6-hexahydro-1H-pentalene-1,6a-diol?

The IUPAC name of (1S,2R,3aR,4S,6aR)-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-4-triphenylsilyloxy-2,3,3a,4,5,6-hexahydro-1H-pentalene-1,6a-diol (CID 156705334) is (1S,2R,3aR,4S,6aR)-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-4-triphenylsilyloxy-2,3,3a,4,5,6-hexahydro-1H-pentalene-1,6a-diol.

What is the SMILES notation for (1S,2R,3aR,4S,6aR)-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-4-triphenylsilyloxy-2,3,3a,4,5,6-hexahydro-1H-pentalene-1,6a-diol?

The canonical SMILES for (1S,2R,3aR,4S,6aR)-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-4-triphenylsilyloxy-2,3,3a,4,5,6-hexahydro-1H-pentalene-1,6a-diol is Cc1ncnc2c1ccn2[C@@H]1C[C@@H]2[C@@H](O[Si](c3ccccc3)(c3ccccc3)c3ccccc3)CC[C@]2(O)[C@H]1O.

What is the InChIKey of (1S,2R,3aR,4S,6aR)-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-4-triphenylsilyloxy-2,3,3a,4,5,6-hexahydro-1H-pentalene-1,6a-diol?

The InChIKey is JBXHJHWVOOVEFL-HVXHYHBXSA-N. The full InChI is InChI=1S/C33H33N3O3Si/c1-23-27-18-20-36(32(27)35-22-34-23)29-21-28-30(17-19-33(28,38)31(29)37)39-40(24-11-5-2-6-12-24,25-13-7-3-8-14-25)26-15-9-4-10-16-26/h2-16,18,20,22,28-31,37-38H,17,19,21H2,1H3/t28-,29-,30+,31+,33-/m1/s1.

What are the key properties of (1S,2R,3aR,4S,6aR)-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-4-triphenylsilyloxy-2,3,3a,4,5,6-hexahydro-1H-pentalene-1,6a-diol?

(1S,2R,3aR,4S,6aR)-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-4-triphenylsilyloxy-2,3,3a,4,5,6-hexahydro-1H-pentalene-1,6a-diol has a molecular weight of 547.73 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,3aR,4S,6aR)-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-4-triphenylsilyloxy-2,3,3a,4,5,6-hexahydro-1H-pentalene-1,6a-diol is sourced from PubChem (CID 156705334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).