[(5S,6R,11S)-3,8-diamino-11,12,12-trihydroxy-2-aza-4,7-diazoniatricyclo[7.3.0.01,5]dodeca-3,7-dien-6-yl]methyl carbamate

C11H20N6O5+2 — CID 146677046

About [(5S,6R,11S)-3,8-diamino-11,12,12-trihydroxy-2-aza-4,7-diazoniatricyclo[7.3.0.01,5]dodeca-3,7-dien-6-yl]methyl carbamate

[(5S,6R,11S)-3,8-diamino-11,12,12-trihydroxy-2-aza-4,7-diazoniatricyclo[7.3.0.01,5]dodeca-3,7-dien-6-yl]methyl carbamate (PubChem CID 146677046) has the molecular formula C11H20N6O5+2 and a molecular weight of 316.32 g/mol. Its IUPAC name is [(5S,6R,11S)-3,8-diamino-11,12,12-trihydroxy-2-aza-4,7-diazoniatricyclo[7.3.0.01,5]dodeca-3,7-dien-6-yl]methyl carbamate.

Molecular Properties

• Compound Name: [(5S,6R,11S)-3,8-diamino-11,12,12-trihydroxy-2-aza-4,7-diazoniatricyclo[7.3.0.01,5]dodeca-3,7-dien-6-yl]methyl carbamate
• PubChem CID: 146677046
• Molecular Formula: C11H20N6O5+2
• Molecular Weight: 316.32 g/mol
• Exact Mass: 316.15
• IUPAC Name: [(5S,6R,11S)-3,8-diamino-11,12,12-trihydroxy-2-aza-4,7-diazoniatricyclo[7.3.0.01,5]dodeca-3,7-dien-6-yl]methyl carbamate
• SMILES: NC(=O)OC[C@@H]1[NH+]=C(N)C2C[C@H](O)C(O)(O)C23NC(N)=[NH+][C@@H]13
• InChI: InChI=1S/C11H18N6O5/c12-7-3-1-5(18)11(20,21)10(3)6(16-8(13)17-10)4(15-7)2-22-9(14)19/h3-6,18,20-21H,1-2H2,(H2,12,15)(H2,14,19)(H3,13,16,17)/p+2/t3?,4-,5-,6-,10?/m0/s1
• InChIKey: APHGSNGULAACTG-NQOOYXETSA-P
• XLogP: -7.93
• TPSA: 205.02 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	316.32
LogP ≤ 5	-7.93
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(5S,6R,11S)-3,8-diamino-11,12,12-trihydroxy-2-aza-4,7-diazoniatricyclo[7.3.0.01,5]dodeca-3,7-dien-6-yl]methyl carbamate?

The IUPAC name of [(5S,6R,11S)-3,8-diamino-11,12,12-trihydroxy-2-aza-4,7-diazoniatricyclo[7.3.0.01,5]dodeca-3,7-dien-6-yl]methyl carbamate (CID 146677046) is [(5S,6R,11S)-3,8-diamino-11,12,12-trihydroxy-2-aza-4,7-diazoniatricyclo[7.3.0.01,5]dodeca-3,7-dien-6-yl]methyl carbamate.

What is the SMILES notation for [(5S,6R,11S)-3,8-diamino-11,12,12-trihydroxy-2-aza-4,7-diazoniatricyclo[7.3.0.01,5]dodeca-3,7-dien-6-yl]methyl carbamate?

The canonical SMILES for [(5S,6R,11S)-3,8-diamino-11,12,12-trihydroxy-2-aza-4,7-diazoniatricyclo[7.3.0.01,5]dodeca-3,7-dien-6-yl]methyl carbamate is NC(=O)OC[C@@H]1[NH+]=C(N)C2C[C@H](O)C(O)(O)C23NC(N)=[NH+][C@@H]13.

What is the InChIKey of [(5S,6R,11S)-3,8-diamino-11,12,12-trihydroxy-2-aza-4,7-diazoniatricyclo[7.3.0.01,5]dodeca-3,7-dien-6-yl]methyl carbamate?

The InChIKey is APHGSNGULAACTG-NQOOYXETSA-P. The full InChI is InChI=1S/C11H18N6O5/c12-7-3-1-5(18)11(20,21)10(3)6(16-8(13)17-10)4(15-7)2-22-9(14)19/h3-6,18,20-21H,1-2H2,(H2,12,15)(H2,14,19)(H3,13,16,17)/p+2/t3?,4-,5-,6-,10?/m0/s1.

What are the key properties of [(5S,6R,11S)-3,8-diamino-11,12,12-trihydroxy-2-aza-4,7-diazoniatricyclo[7.3.0.01,5]dodeca-3,7-dien-6-yl]methyl carbamate?

[(5S,6R,11S)-3,8-diamino-11,12,12-trihydroxy-2-aza-4,7-diazoniatricyclo[7.3.0.01,5]dodeca-3,7-dien-6-yl]methyl carbamate has a molecular weight of 316.32 g/mol, XLogP of -7.93, 2 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(5S,6R,11S)-3,8-diamino-11,12,12-trihydroxy-2-aza-4,7-diazoniatricyclo[7.3.0.01,5]dodeca-3,7-dien-6-yl]methyl carbamate is sourced from PubChem (CID 146677046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).