(2R,5S)-2-[[(6R,8aS)-7-amino-4-hydroxy-3-(methylamino)-6-[(1R,4R)-3,4,6-triamino-2-fluorocyclohexyl]oxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-amino-6-(hydroxymethyl)oxane-3,4-diol

C21H41FN6O9 — CID 154027292

About (2R,5S)-2-[[(6R,8aS)-7-amino-4-hydroxy-3-(methylamino)-6-[(1R,4R)-3,4,6-triamino-2-fluorocyclohexyl]oxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-amino-6-(hydroxymethyl)oxane-3,4-diol

(2R,5S)-2-[[(6R,8aS)-7-amino-4-hydroxy-3-(methylamino)-6-[(1R,4R)-3,4,6-triamino-2-fluorocyclohexyl]oxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-amino-6-(hydroxymethyl)oxane-3,4-diol (PubChem CID 154027292) has the molecular formula C21H41FN6O9 and a molecular weight of 540.59 g/mol. Its IUPAC name is (2R,5S)-2-[[(6R,8aS)-7-amino-4-hydroxy-3-(methylamino)-6-[(1R,4R)-3,4,6-triamino-2-fluorocyclohexyl]oxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-amino-6-(hydroxymethyl)oxane-3,4-diol.

Molecular Properties

• Compound Name: (2R,5S)-2-[[(6R,8aS)-7-amino-4-hydroxy-3-(methylamino)-6-[(1R,4R)-3,4,6-triamino-2-fluorocyclohexyl]oxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-amino-6-(hydroxymethyl)oxane-3,4-diol
• PubChem CID: 154027292
• Molecular Formula: C21H41FN6O9
• Molecular Weight: 540.59 g/mol
• Exact Mass: 540.29
• IUPAC Name: (2R,5S)-2-[[(6R,8aS)-7-amino-4-hydroxy-3-(methylamino)-6-[(1R,4R)-3,4,6-triamino-2-fluorocyclohexyl]oxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-amino-6-(hydroxymethyl)oxane-3,4-diol
• SMILES: CNC1C(O[C@H]2OC(CO)[C@@H](N)C(O)C2O)O[C@H]2CC(N)[C@@H](O[C@@H]3C(N)C[C@@H](N)C(N)C3F)OC2C1O
• InChI: InChI=1S/C21H41FN6O9/c1-28-13-15(31)18-8(33-20(13)37-21-16(32)14(30)12(27)9(4-29)34-21)3-7(25)19(36-18)35-17-6(24)2-5(23)11(26)10(17)22/h5-21,28-32H,2-4,23-27H2,1H3/t5-,6?,7?,8+,9?,10?,11?,12-,13?,14?,15?,16?,17-,18?,19+,20?,21-/m1/s1
• InChIKey: AWIREHQRAAWPJV-CZMSVJJCSA-N
• XLogP: -6.01
• TPSA: 269.20 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	540.59
LogP ≤ 5	-6.01
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-2-[[(6R,8aS)-7-amino-4-hydroxy-3-(methylamino)-6-[(1R,4R)-3,4,6-triamino-2-fluorocyclohexyl]oxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-amino-6-(hydroxymethyl)oxane-3,4-diol?

The IUPAC name of (2R,5S)-2-[[(6R,8aS)-7-amino-4-hydroxy-3-(methylamino)-6-[(1R,4R)-3,4,6-triamino-2-fluorocyclohexyl]oxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-amino-6-(hydroxymethyl)oxane-3,4-diol (CID 154027292) is (2R,5S)-2-[[(6R,8aS)-7-amino-4-hydroxy-3-(methylamino)-6-[(1R,4R)-3,4,6-triamino-2-fluorocyclohexyl]oxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-amino-6-(hydroxymethyl)oxane-3,4-diol.

What is the SMILES notation for (2R,5S)-2-[[(6R,8aS)-7-amino-4-hydroxy-3-(methylamino)-6-[(1R,4R)-3,4,6-triamino-2-fluorocyclohexyl]oxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-amino-6-(hydroxymethyl)oxane-3,4-diol?

The canonical SMILES for (2R,5S)-2-[[(6R,8aS)-7-amino-4-hydroxy-3-(methylamino)-6-[(1R,4R)-3,4,6-triamino-2-fluorocyclohexyl]oxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-amino-6-(hydroxymethyl)oxane-3,4-diol is CNC1C(O[C@H]2OC(CO)[C@@H](N)C(O)C2O)O[C@H]2CC(N)[C@@H](O[C@@H]3C(N)C[C@@H](N)C(N)C3F)OC2C1O.

What is the InChIKey of (2R,5S)-2-[[(6R,8aS)-7-amino-4-hydroxy-3-(methylamino)-6-[(1R,4R)-3,4,6-triamino-2-fluorocyclohexyl]oxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-amino-6-(hydroxymethyl)oxane-3,4-diol?

The InChIKey is AWIREHQRAAWPJV-CZMSVJJCSA-N. The full InChI is InChI=1S/C21H41FN6O9/c1-28-13-15(31)18-8(33-20(13)37-21-16(32)14(30)12(27)9(4-29)34-21)3-7(25)19(36-18)35-17-6(24)2-5(23)11(26)10(17)22/h5-21,28-32H,2-4,23-27H2,1H3/t5-,6?,7?,8+,9?,10?,11?,12-,13?,14?,15?,16?,17-,18?,19+,20?,21-/m1/s1.

What are the key properties of (2R,5S)-2-[[(6R,8aS)-7-amino-4-hydroxy-3-(methylamino)-6-[(1R,4R)-3,4,6-triamino-2-fluorocyclohexyl]oxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-amino-6-(hydroxymethyl)oxane-3,4-diol?

(2R,5S)-2-[[(6R,8aS)-7-amino-4-hydroxy-3-(methylamino)-6-[(1R,4R)-3,4,6-triamino-2-fluorocyclohexyl]oxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-amino-6-(hydroxymethyl)oxane-3,4-diol has a molecular weight of 540.59 g/mol, XLogP of -6.01, 6 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-2-[[(6R,8aS)-7-amino-4-hydroxy-3-(methylamino)-6-[(1R,4R)-3,4,6-triamino-2-fluorocyclohexyl]oxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-amino-6-(hydroxymethyl)oxane-3,4-diol is sourced from PubChem (CID 154027292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).