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

C13H19N7O5 — CID 130335027

About 1-[[(3aS,4S,9S,10aS)-2,6-diamino-9,10,10-trihydroxy-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-9,10,10-trihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl]pyrrolidine-2,5-dione (PubChem CID 130335027) has the molecular formula C13H19N7O5 and a molecular weight of 353.34 g/mol. Its IUPAC name is 1-[[(3aS,4S,9S,10aS)-2,6-diamino-9,10,10-trihydroxy-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-9,10,10-trihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl]pyrrolidine-2,5-dione
• PubChem CID: 130335027
• Molecular Formula: C13H19N7O5
• Molecular Weight: 353.34 g/mol
• Exact Mass: 353.14
• IUPAC Name: 1-[[(3aS,4S,9S,10aS)-2,6-diamino-9,10,10-trihydroxy-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](O)C(O)(O)[C@]23N1
• InChI: InChI=1S/C13H19N7O5/c14-10-17-9-5(3-19-7(22)1-2-8(19)23)16-11(15)20-4-6(21)13(24,25)12(9,20)18-10/h5-6,9,21,24-25H,1-4H2,(H2,15,16)(H3,14,17,18)/t5-,6-,9-,12-/m0/s1
• InChIKey: XGQXGFBRKHJKRM-BRYRRJJASA-N
• XLogP: -4.83
• TPSA: 190.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	353.34
LogP ≤ 5	-4.83
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

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-9,10,10-trihydroxy-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-9,10,10-trihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl]pyrrolidine-2,5-dione (CID 130335027) is 1-[[(3aS,4S,9S,10aS)-2,6-diamino-9,10,10-trihydroxy-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-9,10,10-trihydroxy-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-9,10,10-trihydroxy-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](O)C(O)(O)[C@]23N1.

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

The InChIKey is XGQXGFBRKHJKRM-BRYRRJJASA-N. The full InChI is InChI=1S/C13H19N7O5/c14-10-17-9-5(3-19-7(22)1-2-8(19)23)16-11(15)20-4-6(21)13(24,25)12(9,20)18-10/h5-6,9,21,24-25H,1-4H2,(H2,15,16)(H3,14,17,18)/t5-,6-,9-,12-/m0/s1.

What are the key properties of 1-[[(3aS,4S,9S,10aS)-2,6-diamino-9,10,10-trihydroxy-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-9,10,10-trihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl]pyrrolidine-2,5-dione has a molecular weight of 353.34 g/mol, XLogP of -4.83, 2 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(3aS,4S,9S,10aS)-2,6-diamino-9,10,10-trihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 130335027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).