(2R,3R,4S,5S,6S)-6-[(2R,3S,4R,5S)-5-[(1S,2S,3R,5S,6R)-2-[[(2R,4aR,6S,7R,8R,8aS)-7-amino-8-hydroxy-2-(2-nitrophenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,5-diamino-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-amino-2-(aminomethyl)oxane-3,4-diol

C30H48N6O16 — CID 25120896

About (2R,3R,4S,5S,6S)-6-[(2R,3S,4R,5S)-5-[(1S,2S,3R,5S,6R)-2-[[(2R,4aR,6S,7R,8R,8aS)-7-amino-8-hydroxy-2-(2-nitrophenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,5-diamino-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-amino-2-(aminomethyl)oxane-3,4-diol

(2R,3R,4S,5S,6S)-6-[(2R,3S,4R,5S)-5-[(1S,2S,3R,5S,6R)-2-[[(2R,4aR,6S,7R,8R,8aS)-7-amino-8-hydroxy-2-(2-nitrophenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,5-diamino-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-amino-2-(aminomethyl)oxane-3,4-diol (PubChem CID 25120896) has the molecular formula C30H48N6O16 and a molecular weight of 748.74 g/mol. Its IUPAC name is (2R,3R,4S,5S,6S)-6-[(2R,3S,4R,5S)-5-[(1S,2S,3R,5S,6R)-2-[[(2R,4aR,6S,7R,8R,8aS)-7-amino-8-hydroxy-2-(2-nitrophenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,5-diamino-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-amino-2-(aminomethyl)oxane-3,4-diol.

Molecular Properties

• Compound Name: (2R,3R,4S,5S,6S)-6-[(2R,3S,4R,5S)-5-[(1S,2S,3R,5S,6R)-2-[[(2R,4aR,6S,7R,8R,8aS)-7-amino-8-hydroxy-2-(2-nitrophenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,5-diamino-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-amino-2-(aminomethyl)oxane-3,4-diol
• PubChem CID: 25120896
• Molecular Formula: C30H48N6O16
• Molecular Weight: 748.74 g/mol
• Exact Mass: 748.31
• IUPAC Name: (2R,3R,4S,5S,6S)-6-[(2R,3S,4R,5S)-5-[(1S,2S,3R,5S,6R)-2-[[(2R,4aR,6S,7R,8R,8aS)-7-amino-8-hydroxy-2-(2-nitrophenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,5-diamino-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-amino-2-(aminomethyl)oxane-3,4-diol
• SMILES: NC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](N)C[C@@H](N)[C@@H]3O[C@H]3O[C@@H]4CO[C@@H](c5ccccc5[N+](=O)[O-])O[C@H]4[C@H](O)[C@H]3N)O[C@@H]2CO)[C@@H](N)[C@H](O)[C@H]1O
• InChI: InChI=1S/C30H48N6O16/c31-6-13-19(39)20(40)16(34)28(46-13)51-24-14(7-37)47-30(22(24)42)52-26-18(38)10(32)5-11(33)23(26)49-29-17(35)21(41)25-15(48-29)8-45-27(50-25)9-3-1-2-4-12(9)36(43)44/h1-4,10-11,13-30,37-42H,5-8,31-35H2/t10-,11+,13+,14+,15+,16-,17+,18+,19-,20-,21+,22+,23-,24+,25+,26-,27+,28-,29+,30-/m0/s1
• InChIKey: BXNJBKZHMCYLAD-VMTPINRCSA-N
• XLogP: -6.19
• TPSA: 368.46 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 21
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	748.74
LogP ≤ 5	-6.19
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6S)-6-[(2R,3S,4R,5S)-5-[(1S,2S,3R,5S,6R)-2-[[(2R,4aR,6S,7R,8R,8aS)-7-amino-8-hydroxy-2-(2-nitrophenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,5-diamino-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-amino-2-(aminomethyl)oxane-3,4-diol?

The IUPAC name of (2R,3R,4S,5S,6S)-6-[(2R,3S,4R,5S)-5-[(1S,2S,3R,5S,6R)-2-[[(2R,4aR,6S,7R,8R,8aS)-7-amino-8-hydroxy-2-(2-nitrophenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,5-diamino-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-amino-2-(aminomethyl)oxane-3,4-diol (CID 25120896) is (2R,3R,4S,5S,6S)-6-[(2R,3S,4R,5S)-5-[(1S,2S,3R,5S,6R)-2-[[(2R,4aR,6S,7R,8R,8aS)-7-amino-8-hydroxy-2-(2-nitrophenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,5-diamino-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-amino-2-(aminomethyl)oxane-3,4-diol.

What is the SMILES notation for (2R,3R,4S,5S,6S)-6-[(2R,3S,4R,5S)-5-[(1S,2S,3R,5S,6R)-2-[[(2R,4aR,6S,7R,8R,8aS)-7-amino-8-hydroxy-2-(2-nitrophenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,5-diamino-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-amino-2-(aminomethyl)oxane-3,4-diol?

The canonical SMILES for (2R,3R,4S,5S,6S)-6-[(2R,3S,4R,5S)-5-[(1S,2S,3R,5S,6R)-2-[[(2R,4aR,6S,7R,8R,8aS)-7-amino-8-hydroxy-2-(2-nitrophenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,5-diamino-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-amino-2-(aminomethyl)oxane-3,4-diol is NC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](N)C[C@@H](N)[C@@H]3O[C@H]3O[C@@H]4CO[C@@H](c5ccccc5[N+](=O)[O-])O[C@H]4[C@H](O)[C@H]3N)O[C@@H]2CO)[C@@H](N)[C@H](O)[C@H]1O.

What is the InChIKey of (2R,3R,4S,5S,6S)-6-[(2R,3S,4R,5S)-5-[(1S,2S,3R,5S,6R)-2-[[(2R,4aR,6S,7R,8R,8aS)-7-amino-8-hydroxy-2-(2-nitrophenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,5-diamino-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-amino-2-(aminomethyl)oxane-3,4-diol?

The InChIKey is BXNJBKZHMCYLAD-VMTPINRCSA-N. The full InChI is InChI=1S/C30H48N6O16/c31-6-13-19(39)20(40)16(34)28(46-13)51-24-14(7-37)47-30(22(24)42)52-26-18(38)10(32)5-11(33)23(26)49-29-17(35)21(41)25-15(48-29)8-45-27(50-25)9-3-1-2-4-12(9)36(43)44/h1-4,10-11,13-30,37-42H,5-8,31-35H2/t10-,11+,13+,14+,15+,16-,17+,18+,19-,20-,21+,22+,23-,24+,25+,26-,27+,28-,29+,30-/m0/s1.

What are the key properties of (2R,3R,4S,5S,6S)-6-[(2R,3S,4R,5S)-5-[(1S,2S,3R,5S,6R)-2-[[(2R,4aR,6S,7R,8R,8aS)-7-amino-8-hydroxy-2-(2-nitrophenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,5-diamino-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-amino-2-(aminomethyl)oxane-3,4-diol?

(2R,3R,4S,5S,6S)-6-[(2R,3S,4R,5S)-5-[(1S,2S,3R,5S,6R)-2-[[(2R,4aR,6S,7R,8R,8aS)-7-amino-8-hydroxy-2-(2-nitrophenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,5-diamino-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-amino-2-(aminomethyl)oxane-3,4-diol has a molecular weight of 748.74 g/mol, XLogP of -6.19, 10 rotatable bonds, 11 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5S,6S)-6-[(2R,3S,4R,5S)-5-[(1S,2S,3R,5S,6R)-2-[[(2R,4aR,6S,7R,8R,8aS)-7-amino-8-hydroxy-2-(2-nitrophenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,5-diamino-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-amino-2-(aminomethyl)oxane-3,4-diol is sourced from PubChem (CID 25120896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).