[(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-4-yl]methyl N-hydroxycarbamate

C10H19N7O5+2 — CID 100935337

About [(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-4-yl]methyl N-hydroxycarbamate

[(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-4-yl]methyl N-hydroxycarbamate (PubChem CID 100935337) has the molecular formula C10H19N7O5+2 and a molecular weight of 317.31 g/mol. Its IUPAC name is [(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-4-yl]methyl N-hydroxycarbamate.

Molecular Properties

• Compound Name: [(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-4-yl]methyl N-hydroxycarbamate
• PubChem CID: 100935337
• Molecular Formula: C10H19N7O5+2
• Molecular Weight: 317.31 g/mol
• Exact Mass: 317.14
• IUPAC Name: [(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-4-yl]methyl N-hydroxycarbamate
• SMILES: NC1=[NH+][C@H]2[C@H](COC(=O)NO)NC(N)=[N+]3CCC(O)(O)[C@]23N1
• InChI: InChI=1S/C10H17N7O5/c11-6-14-5-4(3-22-8(18)16-21)13-7(12)17-2-1-9(19,20)10(5,17)15-6/h4-5,19-20H,1-3H2,(H7,11,12,13,14,15,16,18,21)/p+2/t4-,5-,10-/m0/s1
• InChIKey: QJRRNOYCFNRXNV-HGRQIUPRSA-P
• XLogP: -6.45
• TPSA: 192.10 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	317.31
LogP ≤ 5	-6.45
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-4-yl]methyl N-hydroxycarbamate?

The IUPAC name of [(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-4-yl]methyl N-hydroxycarbamate (CID 100935337) is [(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-4-yl]methyl N-hydroxycarbamate.

What is the SMILES notation for [(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-4-yl]methyl N-hydroxycarbamate?

The canonical SMILES for [(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-4-yl]methyl N-hydroxycarbamate is NC1=[NH+][C@H]2[C@H](COC(=O)NO)NC(N)=[N+]3CCC(O)(O)[C@]23N1.

What is the InChIKey of [(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-4-yl]methyl N-hydroxycarbamate?

The InChIKey is QJRRNOYCFNRXNV-HGRQIUPRSA-P. The full InChI is InChI=1S/C10H17N7O5/c11-6-14-5-4(3-22-8(18)16-21)13-7(12)17-2-1-9(19,20)10(5,17)15-6/h4-5,19-20H,1-3H2,(H7,11,12,13,14,15,16,18,21)/p+2/t4-,5-,10-/m0/s1.

What are the key properties of [(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-4-yl]methyl N-hydroxycarbamate?

[(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-4-yl]methyl N-hydroxycarbamate has a molecular weight of 317.31 g/mol, XLogP of -6.45, 2 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-4-yl]methyl N-hydroxycarbamate is sourced from PubChem (CID 100935337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).