(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[[4-[(4-chloro-3,5-dimethylphenoxy)methyl]triazol-1-yl]methyl]-3-hydroxyoxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol

C34H56ClN9O13 — CID 57399629

About (2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[[4-[(4-chloro-3,5-dimethylphenoxy)methyl]triazol-1-yl]methyl]-3-hydroxyoxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol

(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[[4-[(4-chloro-3,5-dimethylphenoxy)methyl]triazol-1-yl]methyl]-3-hydroxyoxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol (PubChem CID 57399629) has the molecular formula C34H56ClN9O13 and a molecular weight of 834.32 g/mol. Its IUPAC name is (2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[[4-[(4-chloro-3,5-dimethylphenoxy)methyl]triazol-1-yl]methyl]-3-hydroxyoxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol.

Molecular Properties

• Compound Name: (2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[[4-[(4-chloro-3,5-dimethylphenoxy)methyl]triazol-1-yl]methyl]-3-hydroxyoxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol
• PubChem CID: 57399629
• Molecular Formula: C34H56ClN9O13
• Molecular Weight: 834.32 g/mol
• Exact Mass: 833.37
• IUPAC Name: (2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[[4-[(4-chloro-3,5-dimethylphenoxy)methyl]triazol-1-yl]methyl]-3-hydroxyoxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol
• SMILES: Cc1cc(OCc2cn(C[C@H]3O[C@@H](O[C@@H]4[C@@H](O)[C@H](N)C[C@H](N)[C@H]4O[C@H]4O[C@H](CN)[C@@H](O)[C@H](O)[C@H]4N)[C@H](O)[C@@H]3O[C@H]3O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]3N)nn2)cc(C)c1Cl
• InChI: InChI=1S/C34H56ClN9O13/c1-11-3-14(4-12(2)20(11)35)51-10-13-8-44(43-42-13)9-19-30(56-33-22(41)27(49)25(47)18(7-37)53-33)28(50)34(54-19)57-31-23(45)15(38)5-16(39)29(31)55-32-21(40)26(48)24(46)17(6-36)52-32/h3-4,8,15-19,21-34,45-50H,5-7,9-10,36-41H2,1-2H3/t15-,16+,17-,18+,19-,21-,22-,23+,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34+/m1/s1
• InChIKey: UIQBNNQLGQGJGQ-IOVWJIPGSA-N
• XLogP: -5.75
• TPSA: 372.82 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 22
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	834.32
LogP ≤ 5	-5.75
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[[4-[(4-chloro-3,5-dimethylphenoxy)methyl]triazol-1-yl]methyl]-3-hydroxyoxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol?

The IUPAC name of (2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[[4-[(4-chloro-3,5-dimethylphenoxy)methyl]triazol-1-yl]methyl]-3-hydroxyoxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol (CID 57399629) is (2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[[4-[(4-chloro-3,5-dimethylphenoxy)methyl]triazol-1-yl]methyl]-3-hydroxyoxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol.

What is the SMILES notation for (2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[[4-[(4-chloro-3,5-dimethylphenoxy)methyl]triazol-1-yl]methyl]-3-hydroxyoxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol?

The canonical SMILES for (2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[[4-[(4-chloro-3,5-dimethylphenoxy)methyl]triazol-1-yl]methyl]-3-hydroxyoxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol is Cc1cc(OCc2cn(C[C@H]3O[C@@H](O[C@@H]4[C@@H](O)[C@H](N)C[C@H](N)[C@H]4O[C@H]4O[C@H](CN)[C@@H](O)[C@H](O)[C@H]4N)[C@H](O)[C@@H]3O[C@H]3O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]3N)nn2)cc(C)c1Cl.

What is the InChIKey of (2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[[4-[(4-chloro-3,5-dimethylphenoxy)methyl]triazol-1-yl]methyl]-3-hydroxyoxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol?

The InChIKey is UIQBNNQLGQGJGQ-IOVWJIPGSA-N. The full InChI is InChI=1S/C34H56ClN9O13/c1-11-3-14(4-12(2)20(11)35)51-10-13-8-44(43-42-13)9-19-30(56-33-22(41)27(49)25(47)18(7-37)53-33)28(50)34(54-19)57-31-23(45)15(38)5-16(39)29(31)55-32-21(40)26(48)24(46)17(6-36)52-32/h3-4,8,15-19,21-34,45-50H,5-7,9-10,36-41H2,1-2H3/t15-,16+,17-,18+,19-,21-,22-,23+,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34+/m1/s1.

What are the key properties of (2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[[4-[(4-chloro-3,5-dimethylphenoxy)methyl]triazol-1-yl]methyl]-3-hydroxyoxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol?

(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[[4-[(4-chloro-3,5-dimethylphenoxy)methyl]triazol-1-yl]methyl]-3-hydroxyoxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol has a molecular weight of 834.32 g/mol, XLogP of -5.75, 13 rotatable bonds, 12 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[[4-[(4-chloro-3,5-dimethylphenoxy)methyl]triazol-1-yl]methyl]-3-hydroxyoxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol is sourced from PubChem (CID 57399629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).