(3S,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,3S)-4,6-diamino-2-[(3R,4S)-4-[(2R,3R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol;sulfuric acid

C23H48N6O17S — CID 118855445

About (3S,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,3S)-4,6-diamino-2-[(3R,4S)-4-[(2R,3R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol;sulfuric acid

(3S,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,3S)-4,6-diamino-2-[(3R,4S)-4-[(2R,3R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol;sulfuric acid (PubChem CID 118855445) has the molecular formula C23H48N6O17S and a molecular weight of 712.73 g/mol. Its IUPAC name is (3S,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,3S)-4,6-diamino-2-[(3R,4S)-4-[(2R,3R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol;sulfuric acid.

Molecular Properties

• Compound Name: (3S,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,3S)-4,6-diamino-2-[(3R,4S)-4-[(2R,3R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol;sulfuric acid
• PubChem CID: 118855445
• Molecular Formula: C23H48N6O17S
• Molecular Weight: 712.73 g/mol
• Exact Mass: 712.28
• IUPAC Name: (3S,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,3S)-4,6-diamino-2-[(3R,4S)-4-[(2R,3R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol;sulfuric acid
• SMILES: NCC1O[C@H](O[C@@H]2C(N)CC(N)[C@H](O)C2OC2OC(CO)[C@@H](O[C@H]3O[C@@H](CN)[C@@H](O)C(O)[C@H]3N)[C@H]2O)[C@H](N)C(O)[C@@H]1O.O=S(=O)(O)O
• InChI: InChI=1S/C23H46N6O13.H2O4S/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22;1-5(2,3)4/h5-23,30-36H,1-4,24-29H2;(H2,1,2,3,4)/t5?,6?,7?,8-,9?,10+,11+,12-,13+,14+,15?,16?,17+,18+,19+,20?,21+,22+,23?;/m0./s1
• InChIKey: OIXVKQDWLFHVGR-FOOVWXMNSA-N
• XLogP: -9.55
• TPSA: 427.71 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 21
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	712.73
LogP ≤ 5	-9.55
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,3S)-4,6-diamino-2-[(3R,4S)-4-[(2R,3R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol;sulfuric acid?

The IUPAC name of (3S,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,3S)-4,6-diamino-2-[(3R,4S)-4-[(2R,3R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol;sulfuric acid (CID 118855445) is (3S,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,3S)-4,6-diamino-2-[(3R,4S)-4-[(2R,3R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol;sulfuric acid.

What is the SMILES notation for (3S,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,3S)-4,6-diamino-2-[(3R,4S)-4-[(2R,3R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol;sulfuric acid?

The canonical SMILES for (3S,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,3S)-4,6-diamino-2-[(3R,4S)-4-[(2R,3R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol;sulfuric acid is NCC1O[C@H](O[C@@H]2C(N)CC(N)[C@H](O)C2OC2OC(CO)[C@@H](O[C@H]3O[C@@H](CN)[C@@H](O)C(O)[C@H]3N)[C@H]2O)[C@H](N)C(O)[C@@H]1O.O=S(=O)(O)O.

What is the InChIKey of (3S,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,3S)-4,6-diamino-2-[(3R,4S)-4-[(2R,3R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol;sulfuric acid?

The InChIKey is OIXVKQDWLFHVGR-FOOVWXMNSA-N. The full InChI is InChI=1S/C23H46N6O13.H2O4S/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22;1-5(2,3)4/h5-23,30-36H,1-4,24-29H2;(H2,1,2,3,4)/t5?,6?,7?,8-,9?,10+,11+,12-,13+,14+,15?,16?,17+,18+,19+,20?,21+,22+,23?;/m0./s1.

What are the key properties of (3S,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,3S)-4,6-diamino-2-[(3R,4S)-4-[(2R,3R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol;sulfuric acid?

(3S,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,3S)-4,6-diamino-2-[(3R,4S)-4-[(2R,3R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol;sulfuric acid has a molecular weight of 712.73 g/mol, XLogP of -9.55, 9 rotatable bonds, 15 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,3S)-4,6-diamino-2-[(3R,4S)-4-[(2R,3R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol;sulfuric acid is sourced from PubChem (CID 118855445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).