(3S,4S,5S)-2-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(1-hydroxyethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol;sulfuric acid

C20H44N4O18S2 — CID 131664887

About (3S,4S,5S)-2-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(1-hydroxyethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol;sulfuric acid

(3S,4S,5S)-2-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(1-hydroxyethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol;sulfuric acid (PubChem CID 131664887) has the molecular formula C20H44N4O18S2 and a molecular weight of 692.72 g/mol. Its IUPAC name is (3S,4S,5S)-2-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(1-hydroxyethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol;sulfuric acid.

Molecular Properties

• Compound Name: (3S,4S,5S)-2-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(1-hydroxyethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol;sulfuric acid
• PubChem CID: 131664887
• Molecular Formula: C20H44N4O18S2
• Molecular Weight: 692.72 g/mol
• Exact Mass: 692.21
• IUPAC Name: (3S,4S,5S)-2-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(1-hydroxyethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol;sulfuric acid
• SMILES: CN[C@H]1[C@H](O)C(O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](C(C)O)[C@@H](O)[C@H](O)[C@H]3N)[C@H](N)C[C@@H]2N)OC[C@@]1(C)O.O=S(=O)(O)O.O=S(=O)(O)O
• InChI: InChI=1S/C20H40N4O10.2H2O4S/c1-6(25)14-11(27)10(26)9(23)18(32-14)33-15-7(21)4-8(22)16(12(15)28)34-19-13(29)17(24-3)20(2,30)5-31-19;2*1-5(2,3)4/h6-19,24-30H,4-5,21-23H2,1-3H3;2*(H2,1,2,3,4)/t6?,7-,8+,9-,10-,11+,12-,13+,14-,15+,16-,17+,18-,19?,20-;;/m1../s1
• InChIKey: UHEPSJJJMTWUCP-CWWHQEBPSA-N
• XLogP: -6.92
• TPSA: 397.59 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 18
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	692.72
LogP ≤ 5	-6.92
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 (3S,4S,5S)-2-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(1-hydroxyethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol;sulfuric acid?

The IUPAC name of (3S,4S,5S)-2-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(1-hydroxyethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol;sulfuric acid (CID 131664887) is (3S,4S,5S)-2-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(1-hydroxyethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol;sulfuric acid.

What is the SMILES notation for (3S,4S,5S)-2-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(1-hydroxyethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol;sulfuric acid?

The canonical SMILES for (3S,4S,5S)-2-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(1-hydroxyethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol;sulfuric acid is CN[C@H]1[C@H](O)C(O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](C(C)O)[C@@H](O)[C@H](O)[C@H]3N)[C@H](N)C[C@@H]2N)OC[C@@]1(C)O.O=S(=O)(O)O.O=S(=O)(O)O.

What is the InChIKey of (3S,4S,5S)-2-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(1-hydroxyethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol;sulfuric acid?

The InChIKey is UHEPSJJJMTWUCP-CWWHQEBPSA-N. The full InChI is InChI=1S/C20H40N4O10.2H2O4S/c1-6(25)14-11(27)10(26)9(23)18(32-14)33-15-7(21)4-8(22)16(12(15)28)34-19-13(29)17(24-3)20(2,30)5-31-19;2*1-5(2,3)4/h6-19,24-30H,4-5,21-23H2,1-3H3;2*(H2,1,2,3,4)/t6?,7-,8+,9-,10-,11+,12-,13+,14-,15+,16-,17+,18-,19?,20-;;/m1../s1.

What are the key properties of (3S,4S,5S)-2-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(1-hydroxyethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol;sulfuric acid?

(3S,4S,5S)-2-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(1-hydroxyethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol;sulfuric acid has a molecular weight of 692.72 g/mol, XLogP of -6.92, 6 rotatable bonds, 14 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5S)-2-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(1-hydroxyethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol;sulfuric acid is sourced from PubChem (CID 131664887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).