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

C24H47N5O13 — CID 153455236

About (2R,4S,5S)-2-[[(2R,6S,8aS)-7-amino-6-[(1R,2R,3R,4R)-4,6-diamino-2-(2,3-dihydroxypropoxy)-3-hydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-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,4S,5S)-2-[[(2R,6S,8aS)-7-amino-6-[(1R,2R,3R,4R)-4,6-diamino-2-(2,3-dihydroxypropoxy)-3-hydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-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 153455236) has the molecular formula C24H47N5O13 and a molecular weight of 613.66 g/mol. Its IUPAC name is (2R,4S,5S)-2-[[(2R,6S,8aS)-7-amino-6-[(1R,2R,3R,4R)-4,6-diamino-2-(2,3-dihydroxypropoxy)-3-hydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-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,4S,5S)-2-[[(2R,6S,8aS)-7-amino-6-[(1R,2R,3R,4R)-4,6-diamino-2-(2,3-dihydroxypropoxy)-3-hydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-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: 153455236
• Molecular Formula: C24H47N5O13
• Molecular Weight: 613.66 g/mol
• Exact Mass: 613.32
• IUPAC Name: (2R,4S,5S)-2-[[(2R,6S,8aS)-7-amino-6-[(1R,2R,3R,4R)-4,6-diamino-2-(2,3-dihydroxypropoxy)-3-hydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-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)C2O[C@H](O[C@@H]3C(N)C[C@@H](N)[C@@H](O)[C@H]3OCC(O)CO)C(N)C[C@@H]2O[C@@H]1O[C@H]1OC(CO)[C@@H](N)[C@H](O)C1O
• InChI: InChI=1S/C24H47N5O13/c1-29-14-17(35)20-11(38-23(14)42-24-18(36)16(34)13(28)12(5-31)39-24)3-10(27)22(41-20)40-19-9(26)2-8(25)15(33)21(19)37-6-7(32)4-30/h7-24,29-36H,2-6,25-28H2,1H3/t7?,8-,9?,10?,11+,12?,13-,14?,15-,16+,17?,18?,19-,20?,21-,22+,23-,24-/m1/s1
• InChIKey: FMDZUNHIVOSBNT-IQBANRCSSA-N
• XLogP: -7.57
• TPSA: 313.10 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	613.66
LogP ≤ 5	-7.57
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S)-2-[[(2R,6S,8aS)-7-amino-6-[(1R,2R,3R,4R)-4,6-diamino-2-(2,3-dihydroxypropoxy)-3-hydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-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,4S,5S)-2-[[(2R,6S,8aS)-7-amino-6-[(1R,2R,3R,4R)-4,6-diamino-2-(2,3-dihydroxypropoxy)-3-hydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-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 153455236) is (2R,4S,5S)-2-[[(2R,6S,8aS)-7-amino-6-[(1R,2R,3R,4R)-4,6-diamino-2-(2,3-dihydroxypropoxy)-3-hydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-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,4S,5S)-2-[[(2R,6S,8aS)-7-amino-6-[(1R,2R,3R,4R)-4,6-diamino-2-(2,3-dihydroxypropoxy)-3-hydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-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,4S,5S)-2-[[(2R,6S,8aS)-7-amino-6-[(1R,2R,3R,4R)-4,6-diamino-2-(2,3-dihydroxypropoxy)-3-hydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-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)C2O[C@H](O[C@@H]3C(N)C[C@@H](N)[C@@H](O)[C@H]3OCC(O)CO)C(N)C[C@@H]2O[C@@H]1O[C@H]1OC(CO)[C@@H](N)[C@H](O)C1O.

What is the InChIKey of (2R,4S,5S)-2-[[(2R,6S,8aS)-7-amino-6-[(1R,2R,3R,4R)-4,6-diamino-2-(2,3-dihydroxypropoxy)-3-hydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-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 FMDZUNHIVOSBNT-IQBANRCSSA-N. The full InChI is InChI=1S/C24H47N5O13/c1-29-14-17(35)20-11(38-23(14)42-24-18(36)16(34)13(28)12(5-31)39-24)3-10(27)22(41-20)40-19-9(26)2-8(25)15(33)21(19)37-6-7(32)4-30/h7-24,29-36H,2-6,25-28H2,1H3/t7?,8-,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-[[(2R,6S,8aS)-7-amino-6-[(1R,2R,3R,4R)-4,6-diamino-2-(2,3-dihydroxypropoxy)-3-hydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-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,4S,5S)-2-[[(2R,6S,8aS)-7-amino-6-[(1R,2R,3R,4R)-4,6-diamino-2-(2,3-dihydroxypropoxy)-3-hydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-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 613.66 g/mol, XLogP of -7.57, 10 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5S)-2-[[(2R,6S,8aS)-7-amino-6-[(1R,2R,3R,4R)-4,6-diamino-2-(2,3-dihydroxypropoxy)-3-hydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-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 153455236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).