3,5-ditert-butyl-N-[(9S)-2,6-diamino-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]benzamide

C23H35N7O3 — CID 166717460

About 3,5-ditert-butyl-N-[(9S)-2,6-diamino-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]benzamide

3,5-ditert-butyl-N-[(9S)-2,6-diamino-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]benzamide (PubChem CID 166717460) has the molecular formula C23H35N7O3 and a molecular weight of 457.58 g/mol. Its IUPAC name is 3,5-ditert-butyl-N-[(9S)-2,6-diamino-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]benzamide.

Molecular Properties

• Compound Name: 3,5-ditert-butyl-N-[(9S)-2,6-diamino-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]benzamide
• PubChem CID: 166717460
• Molecular Formula: C23H35N7O3
• Molecular Weight: 457.58 g/mol
• Exact Mass: 457.28
• IUPAC Name: 3,5-ditert-butyl-N-[(9S)-2,6-diamino-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]benzamide
• SMILES: CC(C)(C)c1cc(C(=O)N[C@H]2CN3C(N)=NCC4N=C(N)NC43C2(O)O)cc(C(C)(C)C)c1
• InChI: InChI=1S/C23H35N7O3/c1-20(2,3)13-7-12(8-14(9-13)21(4,5)6)17(31)27-16-11-30-19(25)26-10-15-22(30,23(16,32)33)29-18(24)28-15/h7-9,15-16,32-33H,10-11H2,1-6H3,(H2,25,26)(H,27,31)(H3,24,28,29)/t15?,16-,22?/m0/s1
• InChIKey: PWLPIHITUJZVTF-BXFSZVDSSA-N
• XLogP: -0.31
• TPSA: 161.59 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.58
LogP ≤ 5	-0.31
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,5-ditert-butyl-N-[(9S)-2,6-diamino-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]benzamide?

The IUPAC name of 3,5-ditert-butyl-N-[(9S)-2,6-diamino-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]benzamide (CID 166717460) is 3,5-ditert-butyl-N-[(9S)-2,6-diamino-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]benzamide.

What is the SMILES notation for 3,5-ditert-butyl-N-[(9S)-2,6-diamino-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]benzamide?

The canonical SMILES for 3,5-ditert-butyl-N-[(9S)-2,6-diamino-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]benzamide is CC(C)(C)c1cc(C(=O)N[C@H]2CN3C(N)=NCC4N=C(N)NC43C2(O)O)cc(C(C)(C)C)c1.

What is the InChIKey of 3,5-ditert-butyl-N-[(9S)-2,6-diamino-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]benzamide?

The InChIKey is PWLPIHITUJZVTF-BXFSZVDSSA-N. The full InChI is InChI=1S/C23H35N7O3/c1-20(2,3)13-7-12(8-14(9-13)21(4,5)6)17(31)27-16-11-30-19(25)26-10-15-22(30,23(16,32)33)29-18(24)28-15/h7-9,15-16,32-33H,10-11H2,1-6H3,(H2,25,26)(H,27,31)(H3,24,28,29)/t15?,16-,22?/m0/s1.

What are the key properties of 3,5-ditert-butyl-N-[(9S)-2,6-diamino-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]benzamide?

3,5-ditert-butyl-N-[(9S)-2,6-diamino-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]benzamide has a molecular weight of 457.58 g/mol, XLogP of -0.31, 2 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-ditert-butyl-N-[(9S)-2,6-diamino-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]benzamide is sourced from PubChem (CID 166717460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).