5-amino-6-[4,6-diamino-3-(3-amino-4,5-dihydroxyoxan-2-yl)oxy-2-hydroxycyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol;sulfuric acid

C17H38N4O18S2 — CID 3043884

About 5-amino-6-[4,6-diamino-3-(3-amino-4,5-dihydroxyoxan-2-yl)oxy-2-hydroxycyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol;sulfuric acid

5-amino-6-[4,6-diamino-3-(3-amino-4,5-dihydroxyoxan-2-yl)oxy-2-hydroxycyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol;sulfuric acid (PubChem CID 3043884) has the molecular formula C17H38N4O18S2 and a molecular weight of 650.64 g/mol. Its IUPAC name is 5-amino-6-[4,6-diamino-3-(3-amino-4,5-dihydroxyoxan-2-yl)oxy-2-hydroxycyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol;sulfuric acid.

Molecular Properties

• Compound Name: 5-amino-6-[4,6-diamino-3-(3-amino-4,5-dihydroxyoxan-2-yl)oxy-2-hydroxycyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol;sulfuric acid
• PubChem CID: 3043884
• Molecular Formula: C17H38N4O18S2
• Molecular Weight: 650.64 g/mol
• Exact Mass: 650.16
• IUPAC Name: 5-amino-6-[4,6-diamino-3-(3-amino-4,5-dihydroxyoxan-2-yl)oxy-2-hydroxycyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol;sulfuric acid
• SMILES: NC1CC(N)C(OC2OC(CO)C(O)C(O)C2N)C(O)C1OC1OCC(O)C(O)C1N.O=S(=O)(O)O.O=S(=O)(O)O
• InChI: InChI=1S/C17H34N4O10.2H2O4S/c18-4-1-5(19)15(31-17-9(21)12(26)11(25)7(2-22)29-17)13(27)14(4)30-16-8(20)10(24)6(23)3-28-16;2*1-5(2,3)4/h4-17,22-27H,1-3,18-21H2;2*(H2,1,2,3,4)
• InChIKey: SCMVDTNSYRYJLC-UHFFFAOYSA-N
• XLogP: -7.96
• TPSA: 411.58 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 18
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	650.64
LogP ≤ 5	-7.96
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-amino-6-[4,6-diamino-3-(3-amino-4,5-dihydroxyoxan-2-yl)oxy-2-hydroxycyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol;sulfuric acid?

The IUPAC name of 5-amino-6-[4,6-diamino-3-(3-amino-4,5-dihydroxyoxan-2-yl)oxy-2-hydroxycyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol;sulfuric acid (CID 3043884) is 5-amino-6-[4,6-diamino-3-(3-amino-4,5-dihydroxyoxan-2-yl)oxy-2-hydroxycyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol;sulfuric acid.

What is the SMILES notation for 5-amino-6-[4,6-diamino-3-(3-amino-4,5-dihydroxyoxan-2-yl)oxy-2-hydroxycyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol;sulfuric acid?

The canonical SMILES for 5-amino-6-[4,6-diamino-3-(3-amino-4,5-dihydroxyoxan-2-yl)oxy-2-hydroxycyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol;sulfuric acid is NC1CC(N)C(OC2OC(CO)C(O)C(O)C2N)C(O)C1OC1OCC(O)C(O)C1N.O=S(=O)(O)O.O=S(=O)(O)O.

What is the InChIKey of 5-amino-6-[4,6-diamino-3-(3-amino-4,5-dihydroxyoxan-2-yl)oxy-2-hydroxycyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol;sulfuric acid?

The InChIKey is SCMVDTNSYRYJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N4O10.2H2O4S/c18-4-1-5(19)15(31-17-9(21)12(26)11(25)7(2-22)29-17)13(27)14(4)30-16-8(20)10(24)6(23)3-28-16;2*1-5(2,3)4/h4-17,22-27H,1-3,18-21H2;2*(H2,1,2,3,4).

What are the key properties of 5-amino-6-[4,6-diamino-3-(3-amino-4,5-dihydroxyoxan-2-yl)oxy-2-hydroxycyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol;sulfuric acid?

5-amino-6-[4,6-diamino-3-(3-amino-4,5-dihydroxyoxan-2-yl)oxy-2-hydroxycyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol;sulfuric acid has a molecular weight of 650.64 g/mol, XLogP of -7.96, 5 rotatable bonds, 14 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-6-[4,6-diamino-3-(3-amino-4,5-dihydroxyoxan-2-yl)oxy-2-hydroxycyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol;sulfuric acid is sourced from PubChem (CID 3043884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).