[(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-7-ium-4-yl]methyl pyrrolidine-1-carboxylate

C14H24N7O4+ — CID 140712530

About [(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-7-ium-4-yl]methyl pyrrolidine-1-carboxylate

[(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-7-ium-4-yl]methyl pyrrolidine-1-carboxylate (PubChem CID 140712530) has the molecular formula C14H24N7O4+ and a molecular weight of 354.39 g/mol. Its IUPAC name is [(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-7-ium-4-yl]methyl pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: [(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-7-ium-4-yl]methyl pyrrolidine-1-carboxylate
• PubChem CID: 140712530
• Molecular Formula: C14H24N7O4+
• Molecular Weight: 354.39 g/mol
• Exact Mass: 354.19
• IUPAC Name: [(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-7-ium-4-yl]methyl pyrrolidine-1-carboxylate
• SMILES: NC1=N[C@H]2[C@H](COC(=O)N3CCCC3)NC(N)=[N+]3CCC(O)(O)[C@]23N1
• InChI: InChI=1S/C14H23N7O4/c15-10-18-9-8(7-25-12(22)20-4-1-2-5-20)17-11(16)21-6-3-13(23,24)14(9,21)19-10/h8-9,23-24H,1-7H2,(H5,15,16,17,18,19)/p+1/t8-,9-,14-/m0/s1
• InChIKey: UACJHWITUVJODY-FZNYLWTLSA-O
• XLogP: -3.41
• TPSA: 161.47 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	354.39
LogP ≤ 5	-3.41
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-7-ium-4-yl]methyl pyrrolidine-1-carboxylate?

The IUPAC name of [(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-7-ium-4-yl]methyl pyrrolidine-1-carboxylate (CID 140712530) is [(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-7-ium-4-yl]methyl pyrrolidine-1-carboxylate.

What is the SMILES notation for [(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-7-ium-4-yl]methyl pyrrolidine-1-carboxylate?

The canonical SMILES for [(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-7-ium-4-yl]methyl pyrrolidine-1-carboxylate is NC1=N[C@H]2[C@H](COC(=O)N3CCCC3)NC(N)=[N+]3CCC(O)(O)[C@]23N1.

What is the InChIKey of [(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-7-ium-4-yl]methyl pyrrolidine-1-carboxylate?

The InChIKey is UACJHWITUVJODY-FZNYLWTLSA-O. The full InChI is InChI=1S/C14H23N7O4/c15-10-18-9-8(7-25-12(22)20-4-1-2-5-20)17-11(16)21-6-3-13(23,24)14(9,21)19-10/h8-9,23-24H,1-7H2,(H5,15,16,17,18,19)/p+1/t8-,9-,14-/m0/s1.

What are the key properties of [(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-7-ium-4-yl]methyl pyrrolidine-1-carboxylate?

[(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-7-ium-4-yl]methyl pyrrolidine-1-carboxylate has a molecular weight of 354.39 g/mol, XLogP of -3.41, 2 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-7-ium-4-yl]methyl pyrrolidine-1-carboxylate is sourced from PubChem (CID 140712530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).