(4S,8S,9R,12S)-6,11-diamino-9-(hydroxymethyl)-5,10-diaza-1,7-diazoniatricyclo[6.3.1.04,12]dodeca-1(11),6-diene-4,12-diol

C9H18N6O3+2 — CID 102164258

About (4S,8S,9R,12S)-6,11-diamino-9-(hydroxymethyl)-5,10-diaza-1,7-diazoniatricyclo[6.3.1.04,12]dodeca-1(11),6-diene-4,12-diol

(4S,8S,9R,12S)-6,11-diamino-9-(hydroxymethyl)-5,10-diaza-1,7-diazoniatricyclo[6.3.1.04,12]dodeca-1(11),6-diene-4,12-diol (PubChem CID 102164258) has the molecular formula C9H18N6O3+2 and a molecular weight of 258.28 g/mol. Its IUPAC name is (4S,8S,9R,12S)-6,11-diamino-9-(hydroxymethyl)-5,10-diaza-1,7-diazoniatricyclo[6.3.1.04,12]dodeca-1(11),6-diene-4,12-diol.

Molecular Properties

• Compound Name: (4S,8S,9R,12S)-6,11-diamino-9-(hydroxymethyl)-5,10-diaza-1,7-diazoniatricyclo[6.3.1.04,12]dodeca-1(11),6-diene-4,12-diol
• PubChem CID: 102164258
• Molecular Formula: C9H18N6O3+2
• Molecular Weight: 258.28 g/mol
• Exact Mass: 258.14
• IUPAC Name: (4S,8S,9R,12S)-6,11-diamino-9-(hydroxymethyl)-5,10-diaza-1,7-diazoniatricyclo[6.3.1.04,12]dodeca-1(11),6-diene-4,12-diol
• SMILES: NC1=[NH+][C@H]2[C@H](CO)NC(N)=[N+]3CC[C@@](O)(N1)[C@@]23O
• InChI: InChI=1S/C9H16N6O3/c10-6-13-5-4(3-16)12-7(11)15-2-1-8(17,14-6)9(5,15)18/h4-5,16-18H,1-3H2,(H5,10,11,12,13,14)/p+2/t4-,5-,8-,9-/m0/s1
• InChIKey: FPLWKNKQEHEVSP-FVTXQLJISA-P
• XLogP: -6.57
• TPSA: 153.77 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 1
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	258.28
LogP ≤ 5	-6.57
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,8S,9R,12S)-6,11-diamino-9-(hydroxymethyl)-5,10-diaza-1,7-diazoniatricyclo[6.3.1.04,12]dodeca-1(11),6-diene-4,12-diol?

The IUPAC name of (4S,8S,9R,12S)-6,11-diamino-9-(hydroxymethyl)-5,10-diaza-1,7-diazoniatricyclo[6.3.1.04,12]dodeca-1(11),6-diene-4,12-diol (CID 102164258) is (4S,8S,9R,12S)-6,11-diamino-9-(hydroxymethyl)-5,10-diaza-1,7-diazoniatricyclo[6.3.1.04,12]dodeca-1(11),6-diene-4,12-diol.

What is the SMILES notation for (4S,8S,9R,12S)-6,11-diamino-9-(hydroxymethyl)-5,10-diaza-1,7-diazoniatricyclo[6.3.1.04,12]dodeca-1(11),6-diene-4,12-diol?

The canonical SMILES for (4S,8S,9R,12S)-6,11-diamino-9-(hydroxymethyl)-5,10-diaza-1,7-diazoniatricyclo[6.3.1.04,12]dodeca-1(11),6-diene-4,12-diol is NC1=[NH+][C@H]2[C@H](CO)NC(N)=[N+]3CC[C@@](O)(N1)[C@@]23O.

What is the InChIKey of (4S,8S,9R,12S)-6,11-diamino-9-(hydroxymethyl)-5,10-diaza-1,7-diazoniatricyclo[6.3.1.04,12]dodeca-1(11),6-diene-4,12-diol?

The InChIKey is FPLWKNKQEHEVSP-FVTXQLJISA-P. The full InChI is InChI=1S/C9H16N6O3/c10-6-13-5-4(3-16)12-7(11)15-2-1-8(17,14-6)9(5,15)18/h4-5,16-18H,1-3H2,(H5,10,11,12,13,14)/p+2/t4-,5-,8-,9-/m0/s1.

What are the key properties of (4S,8S,9R,12S)-6,11-diamino-9-(hydroxymethyl)-5,10-diaza-1,7-diazoniatricyclo[6.3.1.04,12]dodeca-1(11),6-diene-4,12-diol?

(4S,8S,9R,12S)-6,11-diamino-9-(hydroxymethyl)-5,10-diaza-1,7-diazoniatricyclo[6.3.1.04,12]dodeca-1(11),6-diene-4,12-diol has a molecular weight of 258.28 g/mol, XLogP of -6.57, 1 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,8S,9R,12S)-6,11-diamino-9-(hydroxymethyl)-5,10-diaza-1,7-diazoniatricyclo[6.3.1.04,12]dodeca-1(11),6-diene-4,12-diol is sourced from PubChem (CID 102164258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).