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

C18H26N8O6 — CID 130335113

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

[(3aS,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] pyrrolidine-1-carboxylate (PubChem CID 130335113) has the molecular formula C18H26N8O6 and a molecular weight of 450.46 g/mol. Its IUPAC name is [(3aS,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: [(3aS,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] pyrrolidine-1-carboxylate
• PubChem CID: 130335113
• Molecular Formula: C18H26N8O6
• Molecular Weight: 450.46 g/mol
• Exact Mass: 450.20
• IUPAC Name: [(3aS,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] pyrrolidine-1-carboxylate
• SMILES: NC1=N[C@H]2C(CN3C(=O)CCC3=O)N=C(N)N3CC(OC(=O)N4CCCC4)C(O)(O)[C@]23N1
• InChI: InChI=1S/C18H26N8O6/c19-14-22-13-9(7-25-11(27)3-4-12(25)28)21-15(20)26-8-10(18(30,31)17(13,26)23-14)32-16(29)24-5-1-2-6-24/h9-10,13,30-31H,1-8H2,(H2,20,21)(H3,19,22,23)/t9?,10?,13-,17-/m0/s1
• InChIKey: YIOLAPGNNPPWPY-GGHSUZRVSA-N
• XLogP: -3.59
• TPSA: 199.41 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.46
LogP ≤ 5	-3.59
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 [(3aS,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] pyrrolidine-1-carboxylate?

The IUPAC name of [(3aS,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] pyrrolidine-1-carboxylate (CID 130335113) is [(3aS,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] pyrrolidine-1-carboxylate.

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

The canonical SMILES for [(3aS,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] pyrrolidine-1-carboxylate is NC1=N[C@H]2C(CN3C(=O)CCC3=O)N=C(N)N3CC(OC(=O)N4CCCC4)C(O)(O)[C@]23N1.

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

The InChIKey is YIOLAPGNNPPWPY-GGHSUZRVSA-N. The full InChI is InChI=1S/C18H26N8O6/c19-14-22-13-9(7-25-11(27)3-4-12(25)28)21-15(20)26-8-10(18(30,31)17(13,26)23-14)32-16(29)24-5-1-2-6-24/h9-10,13,30-31H,1-8H2,(H2,20,21)(H3,19,22,23)/t9?,10?,13-,17-/m0/s1.

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

[(3aS,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] pyrrolidine-1-carboxylate has a molecular weight of 450.46 g/mol, XLogP of -3.59, 3 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] pyrrolidine-1-carboxylate is sourced from PubChem (CID 130335113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).