(2R,5R)-4-amino-2-[(1R,3R,4S)-4,6-diamino-3-[(2S,3R,5R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-[2-[2-(2-methoxyethyldisulfanyl)ethoxy]ethylsulfanylmethyl]oxane-3,5-diol

C25H51N5O10S3 — CID 58373036

About (2R,5R)-4-amino-2-[(1R,3R,4S)-4,6-diamino-3-[(2S,3R,5R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-[2-[2-(2-methoxyethyldisulfanyl)ethoxy]ethylsulfanylmethyl]oxane-3,5-diol

(2R,5R)-4-amino-2-[(1R,3R,4S)-4,6-diamino-3-[(2S,3R,5R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-[2-[2-(2-methoxyethyldisulfanyl)ethoxy]ethylsulfanylmethyl]oxane-3,5-diol (PubChem CID 58373036) has the molecular formula C25H51N5O10S3 and a molecular weight of 677.91 g/mol. Its IUPAC name is (2R,5R)-4-amino-2-[(1R,3R,4S)-4,6-diamino-3-[(2S,3R,5R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-[2-[2-(2-methoxyethyldisulfanyl)ethoxy]ethylsulfanylmethyl]oxane-3,5-diol.

Molecular Properties

• Compound Name: (2R,5R)-4-amino-2-[(1R,3R,4S)-4,6-diamino-3-[(2S,3R,5R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-[2-[2-(2-methoxyethyldisulfanyl)ethoxy]ethylsulfanylmethyl]oxane-3,5-diol
• PubChem CID: 58373036
• Molecular Formula: C25H51N5O10S3
• Molecular Weight: 677.91 g/mol
• Exact Mass: 677.28
• IUPAC Name: (2R,5R)-4-amino-2-[(1R,3R,4S)-4,6-diamino-3-[(2S,3R,5R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-[2-[2-(2-methoxyethyldisulfanyl)ethoxy]ethylsulfanylmethyl]oxane-3,5-diol
• SMILES: COCCSSCCOCCSCC1O[C@@H](O[C@@H]2C(N)C[C@H](N)[C@@H](O[C@@H]3OC(CN)[C@H](O)C[C@H]3N)C2O)C(O)C(N)[C@H]1O
• InChI: InChI=1S/C25H51N5O10S3/c1-35-2-6-42-43-7-4-36-3-5-41-11-17-19(32)18(30)20(33)25(38-17)40-23-13(28)8-12(27)22(21(23)34)39-24-14(29)9-15(31)16(10-26)37-24/h12-25,31-34H,2-11,26-30H2,1H3/t12-,13?,14+,15+,16?,17?,18?,19-,20?,21?,22+,23+,24-,25-/m0/s1
• InChIKey: IOBWYABJPNIARG-YMXKWTFISA-N
• XLogP: -3.51
• TPSA: 266.40 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	677.91
LogP ≤ 5	-3.51
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-4-amino-2-[(1R,3R,4S)-4,6-diamino-3-[(2S,3R,5R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-[2-[2-(2-methoxyethyldisulfanyl)ethoxy]ethylsulfanylmethyl]oxane-3,5-diol?

The IUPAC name of (2R,5R)-4-amino-2-[(1R,3R,4S)-4,6-diamino-3-[(2S,3R,5R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-[2-[2-(2-methoxyethyldisulfanyl)ethoxy]ethylsulfanylmethyl]oxane-3,5-diol (CID 58373036) is (2R,5R)-4-amino-2-[(1R,3R,4S)-4,6-diamino-3-[(2S,3R,5R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-[2-[2-(2-methoxyethyldisulfanyl)ethoxy]ethylsulfanylmethyl]oxane-3,5-diol.

What is the SMILES notation for (2R,5R)-4-amino-2-[(1R,3R,4S)-4,6-diamino-3-[(2S,3R,5R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-[2-[2-(2-methoxyethyldisulfanyl)ethoxy]ethylsulfanylmethyl]oxane-3,5-diol?

The canonical SMILES for (2R,5R)-4-amino-2-[(1R,3R,4S)-4,6-diamino-3-[(2S,3R,5R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-[2-[2-(2-methoxyethyldisulfanyl)ethoxy]ethylsulfanylmethyl]oxane-3,5-diol is COCCSSCCOCCSCC1O[C@@H](O[C@@H]2C(N)C[C@H](N)[C@@H](O[C@@H]3OC(CN)[C@H](O)C[C@H]3N)C2O)C(O)C(N)[C@H]1O.

What is the InChIKey of (2R,5R)-4-amino-2-[(1R,3R,4S)-4,6-diamino-3-[(2S,3R,5R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-[2-[2-(2-methoxyethyldisulfanyl)ethoxy]ethylsulfanylmethyl]oxane-3,5-diol?

The InChIKey is IOBWYABJPNIARG-YMXKWTFISA-N. The full InChI is InChI=1S/C25H51N5O10S3/c1-35-2-6-42-43-7-4-36-3-5-41-11-17-19(32)18(30)20(33)25(38-17)40-23-13(28)8-12(27)22(21(23)34)39-24-14(29)9-15(31)16(10-26)37-24/h12-25,31-34H,2-11,26-30H2,1H3/t12-,13?,14+,15+,16?,17?,18?,19-,20?,21?,22+,23+,24-,25-/m0/s1.

What are the key properties of (2R,5R)-4-amino-2-[(1R,3R,4S)-4,6-diamino-3-[(2S,3R,5R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-[2-[2-(2-methoxyethyldisulfanyl)ethoxy]ethylsulfanylmethyl]oxane-3,5-diol?

(2R,5R)-4-amino-2-[(1R,3R,4S)-4,6-diamino-3-[(2S,3R,5R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-[2-[2-(2-methoxyethyldisulfanyl)ethoxy]ethylsulfanylmethyl]oxane-3,5-diol has a molecular weight of 677.91 g/mol, XLogP of -3.51, 17 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5R)-4-amino-2-[(1R,3R,4S)-4,6-diamino-3-[(2S,3R,5R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-[2-[2-(2-methoxyethyldisulfanyl)ethoxy]ethylsulfanylmethyl]oxane-3,5-diol is sourced from PubChem (CID 58373036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).