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

C23H42N10O13 — CID 90361295

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

(3S,4R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,4R)-4,6-diamino-2-[(2S,4R,5R)-4-[(2S,5R,6S)-3-azido-6-(azidomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol (PubChem CID 90361295) has the molecular formula C23H42N10O13 and a molecular weight of 666.65 g/mol. Its IUPAC name is (3S,4R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,4R)-4,6-diamino-2-[(2S,4R,5R)-4-[(2S,5R,6S)-3-azido-6-(azidomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol.

Molecular Properties

• Compound Name: (3S,4R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,4R)-4,6-diamino-2-[(2S,4R,5R)-4-[(2S,5R,6S)-3-azido-6-(azidomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol
• PubChem CID: 90361295
• Molecular Formula: C23H42N10O13
• Molecular Weight: 666.65 g/mol
• Exact Mass: 666.29
• IUPAC Name: (3S,4R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,4R)-4,6-diamino-2-[(2S,4R,5R)-4-[(2S,5R,6S)-3-azido-6-(azidomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol
• SMILES: [N-]=[N+]=NC[C@@H]1O[C@@H](O[C@@H]2C(O)[C@H](O[C@@H]3C(O)[C@H](N)CC(N)[C@H]3O[C@H]3OC(CN)[C@@H](O)[C@H](O)C3N)O[C@@H]2CO)C(N=[N+]=[N-])C(O)[C@H]1O
• InChI: InChI=1S/C23H42N10O13/c24-2-7-13(36)15(38)10(27)21(41-7)44-18-6(26)1-5(25)12(35)20(18)46-23-17(40)19(9(4-34)43-23)45-22-11(31-33-29)16(39)14(37)8(42-22)3-30-32-28/h5-23,34-40H,1-4,24-27H2/t5-,6?,7?,8+,9-,10?,11?,12?,13-,14+,15-,16?,17?,18-,19+,20-,21-,22+,23+/m1/s1
• InChIKey: PEXVLWQKPVTOBP-BIPMNYGGSA-N
• XLogP: -6.19
• TPSA: 398.59 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 19
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	666.65
LogP ≤ 5	-6.19
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (3S,4R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,4R)-4,6-diamino-2-[(2S,4R,5R)-4-[(2S,5R,6S)-3-azido-6-(azidomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol (CID 90361295) is (3S,4R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,4R)-4,6-diamino-2-[(2S,4R,5R)-4-[(2S,5R,6S)-3-azido-6-(azidomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol.

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

The canonical SMILES for (3S,4R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,4R)-4,6-diamino-2-[(2S,4R,5R)-4-[(2S,5R,6S)-3-azido-6-(azidomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol is [N-]=[N+]=NC[C@@H]1O[C@@H](O[C@@H]2C(O)[C@H](O[C@@H]3C(O)[C@H](N)CC(N)[C@H]3O[C@H]3OC(CN)[C@@H](O)[C@H](O)C3N)O[C@@H]2CO)C(N=[N+]=[N-])C(O)[C@H]1O.

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

The InChIKey is PEXVLWQKPVTOBP-BIPMNYGGSA-N. The full InChI is InChI=1S/C23H42N10O13/c24-2-7-13(36)15(38)10(27)21(41-7)44-18-6(26)1-5(25)12(35)20(18)46-23-17(40)19(9(4-34)43-23)45-22-11(31-33-29)16(39)14(37)8(42-22)3-30-32-28/h5-23,34-40H,1-4,24-27H2/t5-,6?,7?,8+,9-,10?,11?,12?,13-,14+,15-,16?,17?,18-,19+,20-,21-,22+,23+/m1/s1.

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

(3S,4R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,4R)-4,6-diamino-2-[(2S,4R,5R)-4-[(2S,5R,6S)-3-azido-6-(azidomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol has a molecular weight of 666.65 g/mol, XLogP of -6.19, 11 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,4R)-4,6-diamino-2-[(2S,4R,5R)-4-[(2S,5R,6S)-3-azido-6-(azidomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol is sourced from PubChem (CID 90361295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).