2-(aminomethyl)-6-[4,6-diamino-3-[4-amino-6-(azidomethyl)-3,5-dihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol

C18H35N7O10 — CID 130331221

About 2-(aminomethyl)-6-[4,6-diamino-3-[4-amino-6-(azidomethyl)-3,5-dihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol

2-(aminomethyl)-6-[4,6-diamino-3-[4-amino-6-(azidomethyl)-3,5-dihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol (PubChem CID 130331221) has the molecular formula C18H35N7O10 and a molecular weight of 509.52 g/mol. Its IUPAC name is 2-(aminomethyl)-6-[4,6-diamino-3-[4-amino-6-(azidomethyl)-3,5-dihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-(aminomethyl)-6-[4,6-diamino-3-[4-amino-6-(azidomethyl)-3,5-dihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol
• PubChem CID: 130331221
• Molecular Formula: C18H35N7O10
• Molecular Weight: 509.52 g/mol
• Exact Mass: 509.24
• IUPAC Name: 2-(aminomethyl)-6-[4,6-diamino-3-[4-amino-6-(azidomethyl)-3,5-dihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol
• SMILES: [N-]=[N+]=NCC1OC(OC2C(N)CC(N)C(OC3OC(CN)C(O)C(O)C3O)C2O)C(O)C(N)C1O
• InChI: InChI=1S/C18H35N7O10/c19-2-6-10(27)12(29)13(30)18(32-6)35-16-5(21)1-4(20)15(14(16)31)34-17-11(28)8(22)9(26)7(33-17)3-24-25-23/h4-18,26-31H,1-3,19-22H2
• InChIKey: SMXOXMVJSSSOPQ-UHFFFAOYSA-N
• XLogP: -5.97
• TPSA: 311.14 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	509.52
LogP ≤ 5	-5.97
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-6-[4,6-diamino-3-[4-amino-6-(azidomethyl)-3,5-dihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol?

The IUPAC name of 2-(aminomethyl)-6-[4,6-diamino-3-[4-amino-6-(azidomethyl)-3,5-dihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol (CID 130331221) is 2-(aminomethyl)-6-[4,6-diamino-3-[4-amino-6-(azidomethyl)-3,5-dihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol.

What is the SMILES notation for 2-(aminomethyl)-6-[4,6-diamino-3-[4-amino-6-(azidomethyl)-3,5-dihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol?

The canonical SMILES for 2-(aminomethyl)-6-[4,6-diamino-3-[4-amino-6-(azidomethyl)-3,5-dihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol is [N-]=[N+]=NCC1OC(OC2C(N)CC(N)C(OC3OC(CN)C(O)C(O)C3O)C2O)C(O)C(N)C1O.

What is the InChIKey of 2-(aminomethyl)-6-[4,6-diamino-3-[4-amino-6-(azidomethyl)-3,5-dihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol?

The InChIKey is SMXOXMVJSSSOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N7O10/c19-2-6-10(27)12(29)13(30)18(32-6)35-16-5(21)1-4(20)15(14(16)31)34-17-11(28)8(22)9(26)7(33-17)3-24-25-23/h4-18,26-31H,1-3,19-22H2.

What are the key properties of 2-(aminomethyl)-6-[4,6-diamino-3-[4-amino-6-(azidomethyl)-3,5-dihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol?

2-(aminomethyl)-6-[4,6-diamino-3-[4-amino-6-(azidomethyl)-3,5-dihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol has a molecular weight of 509.52 g/mol, XLogP of -5.97, 7 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(aminomethyl)-6-[4,6-diamino-3-[4-amino-6-(azidomethyl)-3,5-dihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol is sourced from PubChem (CID 130331221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).