(2S,3R,4R,5R)-2-[(1S,2R,3R,4R,6S)-4,6-diamino-3-[(2S,3S,6S)-3-amino-6-(methylaminomethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol

C20H41N5O7 — CID 125038178

About (2S,3R,4R,5R)-2-[(1S,2R,3R,4R,6S)-4,6-diamino-3-[(2S,3S,6S)-3-amino-6-(methylaminomethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol

(2S,3R,4R,5R)-2-[(1S,2R,3R,4R,6S)-4,6-diamino-3-[(2S,3S,6S)-3-amino-6-(methylaminomethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol (PubChem CID 125038178) has the molecular formula C20H41N5O7 and a molecular weight of 463.58 g/mol. Its IUPAC name is (2S,3R,4R,5R)-2-[(1S,2R,3R,4R,6S)-4,6-diamino-3-[(2S,3S,6S)-3-amino-6-(methylaminomethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol.

Molecular Properties

• Compound Name: (2S,3R,4R,5R)-2-[(1S,2R,3R,4R,6S)-4,6-diamino-3-[(2S,3S,6S)-3-amino-6-(methylaminomethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol
• PubChem CID: 125038178
• Molecular Formula: C20H41N5O7
• Molecular Weight: 463.58 g/mol
• Exact Mass: 463.30
• IUPAC Name: (2S,3R,4R,5R)-2-[(1S,2R,3R,4R,6S)-4,6-diamino-3-[(2S,3S,6S)-3-amino-6-(methylaminomethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol
• SMILES: CNC[C@@H]1CC[C@H](N)[C@H](O[C@H]2[C@@H](O)[C@@H](O[C@@H]3OC[C@](C)(O)[C@H](NC)[C@H]3O)[C@@H](N)C[C@H]2N)O1
• InChI: InChI=1S/C20H41N5O7/c1-20(28)8-29-19(14(27)17(20)25-3)32-16-12(23)6-11(22)15(13(16)26)31-18-10(21)5-4-9(30-18)7-24-2/h9-19,24-28H,4-8,21-23H2,1-3H3/t9-,10-,11+,12-,13+,14+,15+,16-,17+,18-,19-,20-/m0/s1
• InChIKey: DNYGXMICFMACRA-AOXVMQSRSA-N
• XLogP: -3.72
• TPSA: 199.73 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	463.58
LogP ≤ 5	-3.72
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of (2S,3R,4R,5R)-2-[(1S,2R,3R,4R,6S)-4,6-diamino-3-[(2S,3S,6S)-3-amino-6-(methylaminomethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol (CID 125038178) is (2S,3R,4R,5R)-2-[(1S,2R,3R,4R,6S)-4,6-diamino-3-[(2S,3S,6S)-3-amino-6-(methylaminomethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol.

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

The canonical SMILES for (2S,3R,4R,5R)-2-[(1S,2R,3R,4R,6S)-4,6-diamino-3-[(2S,3S,6S)-3-amino-6-(methylaminomethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol is CNC[C@@H]1CC[C@H](N)[C@H](O[C@H]2[C@@H](O)[C@@H](O[C@@H]3OC[C@](C)(O)[C@H](NC)[C@H]3O)[C@@H](N)C[C@H]2N)O1.

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

The InChIKey is DNYGXMICFMACRA-AOXVMQSRSA-N. The full InChI is InChI=1S/C20H41N5O7/c1-20(28)8-29-19(14(27)17(20)25-3)32-16-12(23)6-11(22)15(13(16)26)31-18-10(21)5-4-9(30-18)7-24-2/h9-19,24-28H,4-8,21-23H2,1-3H3/t9-,10-,11+,12-,13+,14+,15+,16-,17+,18-,19-,20-/m0/s1.

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

(2S,3R,4R,5R)-2-[(1S,2R,3R,4R,6S)-4,6-diamino-3-[(2S,3S,6S)-3-amino-6-(methylaminomethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol has a molecular weight of 463.58 g/mol, XLogP of -3.72, 7 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R,5R)-2-[(1S,2R,3R,4R,6S)-4,6-diamino-3-[(2S,3S,6S)-3-amino-6-(methylaminomethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol is sourced from PubChem (CID 125038178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).