(3S,5S,6R)-2-(aminomethyl)-6-[(1S,3S,6S)-4,6-diamino-3-[(2S,5S)-4-amino-3,5-dihydroxy-6-[2-[2-(2-methoxyethyldisulfanyl)ethoxy]ethylsulfanylmethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol

C25H50N4O12S3 — CID 88909134

About (3S,5S,6R)-2-(aminomethyl)-6-[(1S,3S,6S)-4,6-diamino-3-[(2S,5S)-4-amino-3,5-dihydroxy-6-[2-[2-(2-methoxyethyldisulfanyl)ethoxy]ethylsulfanylmethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol

(3S,5S,6R)-2-(aminomethyl)-6-[(1S,3S,6S)-4,6-diamino-3-[(2S,5S)-4-amino-3,5-dihydroxy-6-[2-[2-(2-methoxyethyldisulfanyl)ethoxy]ethylsulfanylmethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol (PubChem CID 88909134) has the molecular formula C25H50N4O12S3 and a molecular weight of 694.89 g/mol. Its IUPAC name is (3S,5S,6R)-2-(aminomethyl)-6-[(1S,3S,6S)-4,6-diamino-3-[(2S,5S)-4-amino-3,5-dihydroxy-6-[2-[2-(2-methoxyethyldisulfanyl)ethoxy]ethylsulfanylmethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol.

Molecular Properties

• Compound Name: (3S,5S,6R)-2-(aminomethyl)-6-[(1S,3S,6S)-4,6-diamino-3-[(2S,5S)-4-amino-3,5-dihydroxy-6-[2-[2-(2-methoxyethyldisulfanyl)ethoxy]ethylsulfanylmethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol
• PubChem CID: 88909134
• Molecular Formula: C25H50N4O12S3
• Molecular Weight: 694.89 g/mol
• Exact Mass: 694.26
• IUPAC Name: (3S,5S,6R)-2-(aminomethyl)-6-[(1S,3S,6S)-4,6-diamino-3-[(2S,5S)-4-amino-3,5-dihydroxy-6-[2-[2-(2-methoxyethyldisulfanyl)ethoxy]ethylsulfanylmethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol
• SMILES: COCCSSCCOCCSCC1O[C@H](O[C@H]2C(N)C[C@H](N)[C@H](O[C@H]3OC(CN)[C@@H](O)C(O)[C@@H]3O)C2O)C(O)C(N)[C@@H]1O
• InChI: InChI=1S/C25H50N4O12S3/c1-36-2-6-43-44-7-4-37-3-5-42-10-14-16(30)15(29)18(32)24(39-14)40-22-11(27)8-12(28)23(21(22)35)41-25-20(34)19(33)17(31)13(9-26)38-25/h11-25,30-35H,2-10,26-29H2,1H3/t11?,12-,13?,14?,15?,16+,17+,18?,19?,20-,21?,22-,23-,24+,25+/m0/s1
• InChIKey: DHMIBHUVGIIKKB-PZTDELDKSA-N
• XLogP: -4.51
• TPSA: 280.84 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 19
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	694.89
LogP ≤ 5	-4.51
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	19

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 (3S,5S,6R)-2-(aminomethyl)-6-[(1S,3S,6S)-4,6-diamino-3-[(2S,5S)-4-amino-3,5-dihydroxy-6-[2-[2-(2-methoxyethyldisulfanyl)ethoxy]ethylsulfanylmethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol?

The IUPAC name of (3S,5S,6R)-2-(aminomethyl)-6-[(1S,3S,6S)-4,6-diamino-3-[(2S,5S)-4-amino-3,5-dihydroxy-6-[2-[2-(2-methoxyethyldisulfanyl)ethoxy]ethylsulfanylmethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol (CID 88909134) is (3S,5S,6R)-2-(aminomethyl)-6-[(1S,3S,6S)-4,6-diamino-3-[(2S,5S)-4-amino-3,5-dihydroxy-6-[2-[2-(2-methoxyethyldisulfanyl)ethoxy]ethylsulfanylmethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol.

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

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

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

The InChIKey is DHMIBHUVGIIKKB-PZTDELDKSA-N. The full InChI is InChI=1S/C25H50N4O12S3/c1-36-2-6-43-44-7-4-37-3-5-42-10-14-16(30)15(29)18(32)24(39-14)40-22-11(27)8-12(28)23(21(22)35)41-25-20(34)19(33)17(31)13(9-26)38-25/h11-25,30-35H,2-10,26-29H2,1H3/t11?,12-,13?,14?,15?,16+,17+,18?,19?,20-,21?,22-,23-,24+,25+/m0/s1.

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

(3S,5S,6R)-2-(aminomethyl)-6-[(1S,3S,6S)-4,6-diamino-3-[(2S,5S)-4-amino-3,5-dihydroxy-6-[2-[2-(2-methoxyethyldisulfanyl)ethoxy]ethylsulfanylmethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol has a molecular weight of 694.89 g/mol, XLogP of -4.51, 17 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5S,6R)-2-(aminomethyl)-6-[(1S,3S,6S)-4,6-diamino-3-[(2S,5S)-4-amino-3,5-dihydroxy-6-[2-[2-(2-methoxyethyldisulfanyl)ethoxy]ethylsulfanylmethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol is sourced from PubChem (CID 88909134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).