(2R,4S,5R)-2-[(1S,2R,4R)-4,6-diamino-3-[(2R,3R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-[1-(methylamino)ethyl]oxane-3,4,5-triol

C21H42N4O10 — CID 58160628

About (2R,4S,5R)-2-[(1S,2R,4R)-4,6-diamino-3-[(2R,3R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-[1-(methylamino)ethyl]oxane-3,4,5-triol

(2R,4S,5R)-2-[(1S,2R,4R)-4,6-diamino-3-[(2R,3R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-[1-(methylamino)ethyl]oxane-3,4,5-triol (PubChem CID 58160628) has the molecular formula C21H42N4O10 and a molecular weight of 510.59 g/mol. Its IUPAC name is (2R,4S,5R)-2-[(1S,2R,4R)-4,6-diamino-3-[(2R,3R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-[1-(methylamino)ethyl]oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,4S,5R)-2-[(1S,2R,4R)-4,6-diamino-3-[(2R,3R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-[1-(methylamino)ethyl]oxane-3,4,5-triol
• PubChem CID: 58160628
• Molecular Formula: C21H42N4O10
• Molecular Weight: 510.59 g/mol
• Exact Mass: 510.29
• IUPAC Name: (2R,4S,5R)-2-[(1S,2R,4R)-4,6-diamino-3-[(2R,3R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-[1-(methylamino)ethyl]oxane-3,4,5-triol
• SMILES: CNC(C)C1O[C@@H](O[C@H]2C(N)C[C@@H](N)C(O[C@H]3OC[C@](C)(O)C(NC)[C@H]3O)[C@H]2O)C(O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C21H42N4O10/c1-7(24-3)15-11(27)10(26)12(28)20(33-15)35-17-9(23)5-8(22)16(13(17)29)34-19-14(30)18(25-4)21(2,31)6-32-19/h7-20,24-31H,5-6,22-23H2,1-4H3/t7?,8-,9?,10+,11-,12?,13-,14-,15?,16?,17+,18?,19-,20+,21+/m1/s1
• InChIKey: HSOPSADTDURRKY-LEPBFVFHSA-N
• XLogP: -5.35
• TPSA: 234.40 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	510.59
LogP ≤ 5	-5.35
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R)-2-[(1S,2R,4R)-4,6-diamino-3-[(2R,3R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-[1-(methylamino)ethyl]oxane-3,4,5-triol?

The IUPAC name of (2R,4S,5R)-2-[(1S,2R,4R)-4,6-diamino-3-[(2R,3R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-[1-(methylamino)ethyl]oxane-3,4,5-triol (CID 58160628) is (2R,4S,5R)-2-[(1S,2R,4R)-4,6-diamino-3-[(2R,3R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-[1-(methylamino)ethyl]oxane-3,4,5-triol.

What is the SMILES notation for (2R,4S,5R)-2-[(1S,2R,4R)-4,6-diamino-3-[(2R,3R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-[1-(methylamino)ethyl]oxane-3,4,5-triol?

The canonical SMILES for (2R,4S,5R)-2-[(1S,2R,4R)-4,6-diamino-3-[(2R,3R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-[1-(methylamino)ethyl]oxane-3,4,5-triol is CNC(C)C1O[C@@H](O[C@H]2C(N)C[C@@H](N)C(O[C@H]3OC[C@](C)(O)C(NC)[C@H]3O)[C@H]2O)C(O)[C@@H](O)[C@H]1O.

What is the InChIKey of (2R,4S,5R)-2-[(1S,2R,4R)-4,6-diamino-3-[(2R,3R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-[1-(methylamino)ethyl]oxane-3,4,5-triol?

The InChIKey is HSOPSADTDURRKY-LEPBFVFHSA-N. The full InChI is InChI=1S/C21H42N4O10/c1-7(24-3)15-11(27)10(26)12(28)20(33-15)35-17-9(23)5-8(22)16(13(17)29)34-19-14(30)18(25-4)21(2,31)6-32-19/h7-20,24-31H,5-6,22-23H2,1-4H3/t7?,8-,9?,10+,11-,12?,13-,14-,15?,16?,17+,18?,19-,20+,21+/m1/s1.

What are the key properties of (2R,4S,5R)-2-[(1S,2R,4R)-4,6-diamino-3-[(2R,3R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-[1-(methylamino)ethyl]oxane-3,4,5-triol?

(2R,4S,5R)-2-[(1S,2R,4R)-4,6-diamino-3-[(2R,3R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-[1-(methylamino)ethyl]oxane-3,4,5-triol has a molecular weight of 510.59 g/mol, XLogP of -5.35, 7 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5R)-2-[(1S,2R,4R)-4,6-diamino-3-[(2R,3R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-[1-(methylamino)ethyl]oxane-3,4,5-triol is sourced from PubChem (CID 58160628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).