(2,6-diamino-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-4-yl)methyl N-[4-(2,5-dioxopyrrol-1-yl)phenyl]carbamate

C20H24N8O6+2 — CID 58611742

About (2,6-diamino-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-4-yl)methyl N-[4-(2,5-dioxopyrrol-1-yl)phenyl]carbamate

(2,6-diamino-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-4-yl)methyl N-[4-(2,5-dioxopyrrol-1-yl)phenyl]carbamate (PubChem CID 58611742) has the molecular formula C20H24N8O6+2 and a molecular weight of 472.46 g/mol. Its IUPAC name is (2,6-diamino-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-4-yl)methyl N-[4-(2,5-dioxopyrrol-1-yl)phenyl]carbamate.

Molecular Properties

• Compound Name: (2,6-diamino-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-4-yl)methyl N-[4-(2,5-dioxopyrrol-1-yl)phenyl]carbamate
• PubChem CID: 58611742
• Molecular Formula: C20H24N8O6+2
• Molecular Weight: 472.46 g/mol
• Exact Mass: 472.18
• IUPAC Name: (2,6-diamino-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-4-yl)methyl N-[4-(2,5-dioxopyrrol-1-yl)phenyl]carbamate
• SMILES: NC1=[NH+]C2C(COC(=O)Nc3ccc(N4C(=O)C=CC4=O)cc3)NC(N)=[N+]3CCC(O)(O)C23N1
• InChI: InChI=1S/C20H22N8O6/c21-16-25-15-12(24-17(22)27-8-7-19(32,33)20(15,27)26-16)9-34-18(31)23-10-1-3-11(4-2-10)28-13(29)5-6-14(28)30/h1-6,12,15,32-33H,7-9H2,(H6,21,22,23,24,25,26,31)/p+2
• InChIKey: FYGFUCRMFPSKLC-UHFFFAOYSA-P
• XLogP: -4.89
• TPSA: 209.25 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.46
LogP ≤ 5	-4.89
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,6-diamino-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-4-yl)methyl N-[4-(2,5-dioxopyrrol-1-yl)phenyl]carbamate?

The IUPAC name of (2,6-diamino-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-4-yl)methyl N-[4-(2,5-dioxopyrrol-1-yl)phenyl]carbamate (CID 58611742) is (2,6-diamino-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-4-yl)methyl N-[4-(2,5-dioxopyrrol-1-yl)phenyl]carbamate.

What is the SMILES notation for (2,6-diamino-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-4-yl)methyl N-[4-(2,5-dioxopyrrol-1-yl)phenyl]carbamate?

The canonical SMILES for (2,6-diamino-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-4-yl)methyl N-[4-(2,5-dioxopyrrol-1-yl)phenyl]carbamate is NC1=[NH+]C2C(COC(=O)Nc3ccc(N4C(=O)C=CC4=O)cc3)NC(N)=[N+]3CCC(O)(O)C23N1.

What is the InChIKey of (2,6-diamino-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-4-yl)methyl N-[4-(2,5-dioxopyrrol-1-yl)phenyl]carbamate?

The InChIKey is FYGFUCRMFPSKLC-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H22N8O6/c21-16-25-15-12(24-17(22)27-8-7-19(32,33)20(15,27)26-16)9-34-18(31)23-10-1-3-11(4-2-10)28-13(29)5-6-14(28)30/h1-6,12,15,32-33H,7-9H2,(H6,21,22,23,24,25,26,31)/p+2.

What are the key properties of (2,6-diamino-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-4-yl)methyl N-[4-(2,5-dioxopyrrol-1-yl)phenyl]carbamate?

(2,6-diamino-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-4-yl)methyl N-[4-(2,5-dioxopyrrol-1-yl)phenyl]carbamate has a molecular weight of 472.46 g/mol, XLogP of -4.89, 4 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2,6-diamino-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-4-yl)methyl N-[4-(2,5-dioxopyrrol-1-yl)phenyl]carbamate is sourced from PubChem (CID 58611742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).