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

C24H46N6O11 — CID 140891164

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

(2R,4S,5S)-2-[[(6S,8aS)-7-amino-6-[(1R,2R,4R)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-(azetidin-3-ylamino)-6-(hydroxymethyl)oxane-3,4-diol (PubChem CID 140891164) has the molecular formula C24H46N6O11 and a molecular weight of 594.66 g/mol. Its IUPAC name is (2R,4S,5S)-2-[[(6S,8aS)-7-amino-6-[(1R,2R,4R)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-(azetidin-3-ylamino)-6-(hydroxymethyl)oxane-3,4-diol.

Molecular Properties

• Compound Name: (2R,4S,5S)-2-[[(6S,8aS)-7-amino-6-[(1R,2R,4R)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-(azetidin-3-ylamino)-6-(hydroxymethyl)oxane-3,4-diol
• PubChem CID: 140891164
• Molecular Formula: C24H46N6O11
• Molecular Weight: 594.66 g/mol
• Exact Mass: 594.32
• IUPAC Name: (2R,4S,5S)-2-[[(6S,8aS)-7-amino-6-[(1R,2R,4R)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-(azetidin-3-ylamino)-6-(hydroxymethyl)oxane-3,4-diol
• SMILES: CNC1C(O[C@H]2OC(CO)[C@@H](NC3CNC3)[C@H](O)C2O)O[C@H]2CC(N)[C@@H](O[C@@H]3C(N)C[C@@H](N)C(O)[C@H]3O)OC2C1O
• InChI: InChI=1S/C24H46N6O11/c1-28-14-17(34)21-11(3-10(27)22(40-21)39-20-9(26)2-8(25)15(32)18(20)35)37-23(14)41-24-19(36)16(33)13(12(6-31)38-24)30-7-4-29-5-7/h7-24,28-36H,2-6,25-27H2,1H3/t8-,9?,10?,11+,12?,13-,14?,15?,16+,17?,18-,19?,20-,21?,22+,23?,24-/m1/s1
• InChIKey: OZGBJKRYXLMKEH-WWSZTRPDSA-N
• XLogP: -7.35
• TPSA: 281.68 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 17
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	594.66
LogP ≤ 5	-7.35
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

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

The IUPAC name of (2R,4S,5S)-2-[[(6S,8aS)-7-amino-6-[(1R,2R,4R)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-(azetidin-3-ylamino)-6-(hydroxymethyl)oxane-3,4-diol (CID 140891164) is (2R,4S,5S)-2-[[(6S,8aS)-7-amino-6-[(1R,2R,4R)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-(azetidin-3-ylamino)-6-(hydroxymethyl)oxane-3,4-diol.

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

The canonical SMILES for (2R,4S,5S)-2-[[(6S,8aS)-7-amino-6-[(1R,2R,4R)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-(azetidin-3-ylamino)-6-(hydroxymethyl)oxane-3,4-diol is CNC1C(O[C@H]2OC(CO)[C@@H](NC3CNC3)[C@H](O)C2O)O[C@H]2CC(N)[C@@H](O[C@@H]3C(N)C[C@@H](N)C(O)[C@H]3O)OC2C1O.

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

The InChIKey is OZGBJKRYXLMKEH-WWSZTRPDSA-N. The full InChI is InChI=1S/C24H46N6O11/c1-28-14-17(34)21-11(3-10(27)22(40-21)39-20-9(26)2-8(25)15(32)18(20)35)37-23(14)41-24-19(36)16(33)13(12(6-31)38-24)30-7-4-29-5-7/h7-24,28-36H,2-6,25-27H2,1H3/t8-,9?,10?,11+,12?,13-,14?,15?,16+,17?,18-,19?,20-,21?,22+,23?,24-/m1/s1.

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

(2R,4S,5S)-2-[[(6S,8aS)-7-amino-6-[(1R,2R,4R)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-(azetidin-3-ylamino)-6-(hydroxymethyl)oxane-3,4-diol has a molecular weight of 594.66 g/mol, XLogP of -7.35, 8 rotatable bonds, 12 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5S)-2-[[(6S,8aS)-7-amino-6-[(1R,2R,4R)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-(azetidin-3-ylamino)-6-(hydroxymethyl)oxane-3,4-diol is sourced from PubChem (CID 140891164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).