2-[(2R,3R,5S,6R)-2-[(1R,2S,3S,4R,6S)-6-amino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(3-amino-2-hydroxypropyl)amino]-2-hydroxycyclohexyl]oxy-6-(aminomethyl)-5-hydroxyoxan-3-yl]guanidine

C22H46N8O10 — CID 67891877

About 2-[(2R,3R,5S,6R)-2-[(1R,2S,3S,4R,6S)-6-amino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(3-amino-2-hydroxypropyl)amino]-2-hydroxycyclohexyl]oxy-6-(aminomethyl)-5-hydroxyoxan-3-yl]guanidine

2-[(2R,3R,5S,6R)-2-[(1R,2S,3S,4R,6S)-6-amino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(3-amino-2-hydroxypropyl)amino]-2-hydroxycyclohexyl]oxy-6-(aminomethyl)-5-hydroxyoxan-3-yl]guanidine (PubChem CID 67891877) has the molecular formula C22H46N8O10 and a molecular weight of 582.66 g/mol. Its IUPAC name is 2-[(2R,3R,5S,6R)-2-[(1R,2S,3S,4R,6S)-6-amino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(3-amino-2-hydroxypropyl)amino]-2-hydroxycyclohexyl]oxy-6-(aminomethyl)-5-hydroxyoxan-3-yl]guanidine.

Molecular Properties

• Compound Name: 2-[(2R,3R,5S,6R)-2-[(1R,2S,3S,4R,6S)-6-amino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(3-amino-2-hydroxypropyl)amino]-2-hydroxycyclohexyl]oxy-6-(aminomethyl)-5-hydroxyoxan-3-yl]guanidine
• PubChem CID: 67891877
• Molecular Formula: C22H46N8O10
• Molecular Weight: 582.66 g/mol
• Exact Mass: 582.33
• IUPAC Name: 2-[(2R,3R,5S,6R)-2-[(1R,2S,3S,4R,6S)-6-amino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(3-amino-2-hydroxypropyl)amino]-2-hydroxycyclohexyl]oxy-6-(aminomethyl)-5-hydroxyoxan-3-yl]guanidine
• SMILES: NCC(O)CN[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)C[C@H]2N=C(N)N)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O
• InChI: InChI=1S/C22H46N8O10/c23-3-7(32)5-29-9-1-8(25)18(39-20-10(30-22(27)28)2-11(33)12(4-24)37-20)17(36)19(9)40-21-16(35)14(26)15(34)13(6-31)38-21/h7-21,29,31-36H,1-6,23-26H2,(H4,27,28,30)/t7?,8-,9+,10+,11-,12+,13+,14-,15+,16+,17-,18+,19-,20+,21+/m0/s1
• InChIKey: CFHKZZTXQOFFNO-PGHZAWTESA-N
• XLogP: -8.03
• TPSA: 338.81 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	582.66
LogP ≤ 5	-8.03
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,5S,6R)-2-[(1R,2S,3S,4R,6S)-6-amino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(3-amino-2-hydroxypropyl)amino]-2-hydroxycyclohexyl]oxy-6-(aminomethyl)-5-hydroxyoxan-3-yl]guanidine?

The IUPAC name of 2-[(2R,3R,5S,6R)-2-[(1R,2S,3S,4R,6S)-6-amino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(3-amino-2-hydroxypropyl)amino]-2-hydroxycyclohexyl]oxy-6-(aminomethyl)-5-hydroxyoxan-3-yl]guanidine (CID 67891877) is 2-[(2R,3R,5S,6R)-2-[(1R,2S,3S,4R,6S)-6-amino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(3-amino-2-hydroxypropyl)amino]-2-hydroxycyclohexyl]oxy-6-(aminomethyl)-5-hydroxyoxan-3-yl]guanidine.

What is the SMILES notation for 2-[(2R,3R,5S,6R)-2-[(1R,2S,3S,4R,6S)-6-amino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(3-amino-2-hydroxypropyl)amino]-2-hydroxycyclohexyl]oxy-6-(aminomethyl)-5-hydroxyoxan-3-yl]guanidine?

The canonical SMILES for 2-[(2R,3R,5S,6R)-2-[(1R,2S,3S,4R,6S)-6-amino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(3-amino-2-hydroxypropyl)amino]-2-hydroxycyclohexyl]oxy-6-(aminomethyl)-5-hydroxyoxan-3-yl]guanidine is NCC(O)CN[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)C[C@H]2N=C(N)N)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O.

What is the InChIKey of 2-[(2R,3R,5S,6R)-2-[(1R,2S,3S,4R,6S)-6-amino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(3-amino-2-hydroxypropyl)amino]-2-hydroxycyclohexyl]oxy-6-(aminomethyl)-5-hydroxyoxan-3-yl]guanidine?

The InChIKey is CFHKZZTXQOFFNO-PGHZAWTESA-N. The full InChI is InChI=1S/C22H46N8O10/c23-3-7(32)5-29-9-1-8(25)18(39-20-10(30-22(27)28)2-11(33)12(4-24)37-20)17(36)19(9)40-21-16(35)14(26)15(34)13(6-31)38-21/h7-21,29,31-36H,1-6,23-26H2,(H4,27,28,30)/t7?,8-,9+,10+,11-,12+,13+,14-,15+,16+,17-,18+,19-,20+,21+/m0/s1.

What are the key properties of 2-[(2R,3R,5S,6R)-2-[(1R,2S,3S,4R,6S)-6-amino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(3-amino-2-hydroxypropyl)amino]-2-hydroxycyclohexyl]oxy-6-(aminomethyl)-5-hydroxyoxan-3-yl]guanidine?

2-[(2R,3R,5S,6R)-2-[(1R,2S,3S,4R,6S)-6-amino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(3-amino-2-hydroxypropyl)amino]-2-hydroxycyclohexyl]oxy-6-(aminomethyl)-5-hydroxyoxan-3-yl]guanidine has a molecular weight of 582.66 g/mol, XLogP of -8.03, 11 rotatable bonds, 13 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,3R,5S,6R)-2-[(1R,2S,3S,4R,6S)-6-amino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(3-amino-2-hydroxypropyl)amino]-2-hydroxycyclohexyl]oxy-6-(aminomethyl)-5-hydroxyoxan-3-yl]guanidine is sourced from PubChem (CID 67891877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).