tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[9-(2,2,4-trimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl)purin-6-yl]carbamate

C24H33N5O6 — CID 76789567

About tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[9-(2,2,4-trimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl)purin-6-yl]carbamate

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[9-(2,2,4-trimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl)purin-6-yl]carbamate (PubChem CID 76789567) has the molecular formula C24H33N5O6 and a molecular weight of 487.56 g/mol. Its IUPAC name is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[9-(2,2,4-trimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl)purin-6-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[9-(2,2,4-trimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl)purin-6-yl]carbamate
• PubChem CID: 76789567
• Molecular Formula: C24H33N5O6
• Molecular Weight: 487.56 g/mol
• Exact Mass: 487.24
• IUPAC Name: tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[9-(2,2,4-trimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl)purin-6-yl]carbamate
• SMILES: CC1=CC(n2cnc3c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ncnc32)C2OC(C)(C)OC12
• InChI: InChI=1S/C24H33N5O6/c1-13-10-14(17-16(13)32-24(8,9)33-17)28-12-27-15-18(28)25-11-26-19(15)29(20(30)34-22(2,3)4)21(31)35-23(5,6)7/h10-12,14,16-17H,1-9H3
• InChIKey: SZJMGXNTLIETPE-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 117.90 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.56
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[9-(2,2,4-trimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl)purin-6-yl]carbamate?

The IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[9-(2,2,4-trimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl)purin-6-yl]carbamate (CID 76789567) is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[9-(2,2,4-trimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl)purin-6-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[9-(2,2,4-trimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl)purin-6-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[9-(2,2,4-trimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl)purin-6-yl]carbamate is CC1=CC(n2cnc3c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ncnc32)C2OC(C)(C)OC12.

What is the InChIKey of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[9-(2,2,4-trimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl)purin-6-yl]carbamate?

The InChIKey is SZJMGXNTLIETPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O6/c1-13-10-14(17-16(13)32-24(8,9)33-17)28-12-27-15-18(28)25-11-26-19(15)29(20(30)34-22(2,3)4)21(31)35-23(5,6)7/h10-12,14,16-17H,1-9H3.

What are the key properties of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[9-(2,2,4-trimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl)purin-6-yl]carbamate?

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[9-(2,2,4-trimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl)purin-6-yl]carbamate has a molecular weight of 487.56 g/mol, XLogP of 4.52, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[9-(2,2,4-trimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl)purin-6-yl]carbamate is sourced from PubChem (CID 76789567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).