1-[[(3aS,4S,9S,10aS)-2,6-diamino-9-(2,5-dioxopyrrolidin-1-yl)-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl]pyrrolidine-2,5-dione

C17H22N8O6 — CID 166717356

About 1-[[(3aS,4S,9S,10aS)-2,6-diamino-9-(2,5-dioxopyrrolidin-1-yl)-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl]pyrrolidine-2,5-dione

1-[[(3aS,4S,9S,10aS)-2,6-diamino-9-(2,5-dioxopyrrolidin-1-yl)-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl]pyrrolidine-2,5-dione (PubChem CID 166717356) has the molecular formula C17H22N8O6 and a molecular weight of 434.41 g/mol. Its IUPAC name is 1-[[(3aS,4S,9S,10aS)-2,6-diamino-9-(2,5-dioxopyrrolidin-1-yl)-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: 1-[[(3aS,4S,9S,10aS)-2,6-diamino-9-(2,5-dioxopyrrolidin-1-yl)-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl]pyrrolidine-2,5-dione
• PubChem CID: 166717356
• Molecular Formula: C17H22N8O6
• Molecular Weight: 434.41 g/mol
• Exact Mass: 434.17
• IUPAC Name: 1-[[(3aS,4S,9S,10aS)-2,6-diamino-9-(2,5-dioxopyrrolidin-1-yl)-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl]pyrrolidine-2,5-dione
• SMILES: NC1=N[C@H]2[C@H](CN3C(=O)CCC3=O)N=C(N)N3C[C@H](N4C(=O)CCC4=O)C(O)(O)[C@]23N1
• InChI: InChI=1S/C17H22N8O6/c18-14-21-13-7(5-23-9(26)1-2-10(23)27)20-15(19)24-6-8(17(30,31)16(13,24)22-14)25-11(28)3-4-12(25)29/h7-8,13,30-31H,1-6H2,(H2,19,20)(H3,18,21,22)/t7-,8-,13-,16-/m0/s1
• InChIKey: BAHZBBUNHNATNM-DDZCTPGTSA-N
• XLogP: -4.67
• TPSA: 207.25 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.41
LogP ≤ 5	-4.67
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[(3aS,4S,9S,10aS)-2,6-diamino-9-(2,5-dioxopyrrolidin-1-yl)-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl]pyrrolidine-2,5-dione?

The IUPAC name of 1-[[(3aS,4S,9S,10aS)-2,6-diamino-9-(2,5-dioxopyrrolidin-1-yl)-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl]pyrrolidine-2,5-dione (CID 166717356) is 1-[[(3aS,4S,9S,10aS)-2,6-diamino-9-(2,5-dioxopyrrolidin-1-yl)-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl]pyrrolidine-2,5-dione.

What is the SMILES notation for 1-[[(3aS,4S,9S,10aS)-2,6-diamino-9-(2,5-dioxopyrrolidin-1-yl)-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl]pyrrolidine-2,5-dione?

The canonical SMILES for 1-[[(3aS,4S,9S,10aS)-2,6-diamino-9-(2,5-dioxopyrrolidin-1-yl)-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl]pyrrolidine-2,5-dione is NC1=N[C@H]2[C@H](CN3C(=O)CCC3=O)N=C(N)N3C[C@H](N4C(=O)CCC4=O)C(O)(O)[C@]23N1.

What is the InChIKey of 1-[[(3aS,4S,9S,10aS)-2,6-diamino-9-(2,5-dioxopyrrolidin-1-yl)-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl]pyrrolidine-2,5-dione?

The InChIKey is BAHZBBUNHNATNM-DDZCTPGTSA-N. The full InChI is InChI=1S/C17H22N8O6/c18-14-21-13-7(5-23-9(26)1-2-10(23)27)20-15(19)24-6-8(17(30,31)16(13,24)22-14)25-11(28)3-4-12(25)29/h7-8,13,30-31H,1-6H2,(H2,19,20)(H3,18,21,22)/t7-,8-,13-,16-/m0/s1.

What are the key properties of 1-[[(3aS,4S,9S,10aS)-2,6-diamino-9-(2,5-dioxopyrrolidin-1-yl)-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl]pyrrolidine-2,5-dione?

1-[[(3aS,4S,9S,10aS)-2,6-diamino-9-(2,5-dioxopyrrolidin-1-yl)-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl]pyrrolidine-2,5-dione has a molecular weight of 434.41 g/mol, XLogP of -4.67, 3 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(3aS,4S,9S,10aS)-2,6-diamino-9-(2,5-dioxopyrrolidin-1-yl)-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 166717356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).