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

C13H19N7O4 — CID 166717343

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

1-[[(4S,10aS)-2,6-diamino-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl]pyrrolidine-2,5-dione (PubChem CID 166717343) has the molecular formula C13H19N7O4 and a molecular weight of 337.34 g/mol. Its IUPAC name is 1-[[(4S,10aS)-2,6-diamino-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-[[(4S,10aS)-2,6-diamino-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl]pyrrolidine-2,5-dione
• PubChem CID: 166717343
• Molecular Formula: C13H19N7O4
• Molecular Weight: 337.34 g/mol
• Exact Mass: 337.15
• IUPAC Name: 1-[[(4S,10aS)-2,6-diamino-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl]pyrrolidine-2,5-dione
• SMILES: NC1=NC2[C@H](CN3C(=O)CCC3=O)N=C(N)N3CCC(O)(O)[C@]23N1
• InChI: InChI=1S/C13H19N7O4/c14-10-17-9-6(5-19-7(21)1-2-8(19)22)16-11(15)20-4-3-12(23,24)13(9,20)18-10/h6,9,23-24H,1-5H2,(H2,15,16)(H3,14,17,18)/t6-,9?,13-/m0/s1
• InChIKey: DXBQJUMPQKYUJH-TWHCGJEXSA-N
• XLogP: -3.80
• TPSA: 169.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	337.34
LogP ≤ 5	-3.80
H-Bond Donors ≤ 5	5
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'}

Frequently Asked Questions

What is the IUPAC name of 1-[[(4S,10aS)-2,6-diamino-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-[[(4S,10aS)-2,6-diamino-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl]pyrrolidine-2,5-dione (CID 166717343) is 1-[[(4S,10aS)-2,6-diamino-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-[[(4S,10aS)-2,6-diamino-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-[[(4S,10aS)-2,6-diamino-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl]pyrrolidine-2,5-dione is NC1=NC2[C@H](CN3C(=O)CCC3=O)N=C(N)N3CCC(O)(O)[C@]23N1.

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

The InChIKey is DXBQJUMPQKYUJH-TWHCGJEXSA-N. The full InChI is InChI=1S/C13H19N7O4/c14-10-17-9-6(5-19-7(21)1-2-8(19)22)16-11(15)20-4-3-12(23,24)13(9,20)18-10/h6,9,23-24H,1-5H2,(H2,15,16)(H3,14,17,18)/t6-,9?,13-/m0/s1.

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

1-[[(4S,10aS)-2,6-diamino-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 337.34 g/mol, XLogP of -3.80, 2 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(4S,10aS)-2,6-diamino-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 166717343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).