N-[(3aS,4S,9S,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]acetamide

C15H22N8O5 — CID 130335139

About N-[(3aS,4S,9S,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]acetamide

N-[(3aS,4S,9S,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]acetamide (PubChem CID 130335139) has the molecular formula C15H22N8O5 and a molecular weight of 394.39 g/mol. Its IUPAC name is N-[(3aS,4S,9S,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]acetamide.

Molecular Properties

• Compound Name: N-[(3aS,4S,9S,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]acetamide
• PubChem CID: 130335139
• Molecular Formula: C15H22N8O5
• Molecular Weight: 394.39 g/mol
• Exact Mass: 394.17
• IUPAC Name: N-[(3aS,4S,9S,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]acetamide
• SMILES: CC(=O)N[C@H]1CN2C(N)=N[C@@H](CN3C(=O)CCC3=O)[C@@H]3N=C(N)N[C@@]32C1(O)O
• InChI: InChI=1S/C15H22N8O5/c1-6(24)18-8-5-23-13(17)19-7(4-22-9(25)2-3-10(22)26)11-14(23,15(8,27)28)21-12(16)20-11/h7-8,11,27-28H,2-5H2,1H3,(H2,17,19)(H,18,24)(H3,16,20,21)/t7-,8-,11-,14-/m0/s1
• InChIKey: LLVXVUDZJDQCAS-QYCJIWJESA-N
• XLogP: -4.68
• TPSA: 198.97 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	394.39
LogP ≤ 5	-4.68
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 N-[(3aS,4S,9S,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]acetamide?

The IUPAC name of N-[(3aS,4S,9S,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]acetamide (CID 130335139) is N-[(3aS,4S,9S,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]acetamide.

What is the SMILES notation for N-[(3aS,4S,9S,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]acetamide?

The canonical SMILES for N-[(3aS,4S,9S,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]acetamide is CC(=O)N[C@H]1CN2C(N)=N[C@@H](CN3C(=O)CCC3=O)[C@@H]3N=C(N)N[C@@]32C1(O)O.

What is the InChIKey of N-[(3aS,4S,9S,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]acetamide?

The InChIKey is LLVXVUDZJDQCAS-QYCJIWJESA-N. The full InChI is InChI=1S/C15H22N8O5/c1-6(24)18-8-5-23-13(17)19-7(4-22-9(25)2-3-10(22)26)11-14(23,15(8,27)28)21-12(16)20-11/h7-8,11,27-28H,2-5H2,1H3,(H2,17,19)(H,18,24)(H3,16,20,21)/t7-,8-,11-,14-/m0/s1.

What are the key properties of N-[(3aS,4S,9S,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]acetamide?

N-[(3aS,4S,9S,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]acetamide has a molecular weight of 394.39 g/mol, XLogP of -4.68, 3 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3aS,4S,9S,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]acetamide is sourced from PubChem (CID 130335139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).