(2S,5S)-2-[(1R,4R)-4-amino-3-[(2S,5S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(aminomethyl)oxane-3,4,5-triol

C18H35N3O11 — CID 70901531

About (2S,5S)-2-[(1R,4R)-4-amino-3-[(2S,5S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(aminomethyl)oxane-3,4,5-triol

(2S,5S)-2-[(1R,4R)-4-amino-3-[(2S,5S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(aminomethyl)oxane-3,4,5-triol (PubChem CID 70901531) has the molecular formula C18H35N3O11 and a molecular weight of 469.49 g/mol. Its IUPAC name is (2S,5S)-2-[(1R,4R)-4-amino-3-[(2S,5S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(aminomethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,5S)-2-[(1R,4R)-4-amino-3-[(2S,5S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(aminomethyl)oxane-3,4,5-triol
• PubChem CID: 70901531
• Molecular Formula: C18H35N3O11
• Molecular Weight: 469.49 g/mol
• Exact Mass: 469.23
• IUPAC Name: (2S,5S)-2-[(1R,4R)-4-amino-3-[(2S,5S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(aminomethyl)oxane-3,4,5-triol
• SMILES: NCC1O[C@H](O[C@@H]2CC[C@@H](N)C(O[C@H]3OC(CO)[C@@H](O)C(N)C3O)C2O)C(O)C(O)[C@@H]1O
• InChI: InChI=1S/C18H35N3O11/c19-3-7-11(24)14(27)15(28)18(30-7)29-6-2-1-5(20)16(12(6)25)32-17-13(26)9(21)10(23)8(4-22)31-17/h5-18,22-28H,1-4,19-21H2/t5-,6-,7?,8?,9?,10-,11-,12?,13?,14?,15?,16?,17-,18+/m1/s1
• InChIKey: NUGDMJFCAGQRSU-QUUURLLASA-N
• XLogP: -6.23
• TPSA: 256.59 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	469.49
LogP ≤ 5	-6.23
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

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

The IUPAC name of (2S,5S)-2-[(1R,4R)-4-amino-3-[(2S,5S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(aminomethyl)oxane-3,4,5-triol (CID 70901531) is (2S,5S)-2-[(1R,4R)-4-amino-3-[(2S,5S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(aminomethyl)oxane-3,4,5-triol.

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

The canonical SMILES for (2S,5S)-2-[(1R,4R)-4-amino-3-[(2S,5S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(aminomethyl)oxane-3,4,5-triol is NCC1O[C@H](O[C@@H]2CC[C@@H](N)C(O[C@H]3OC(CO)[C@@H](O)C(N)C3O)C2O)C(O)C(O)[C@@H]1O.

What is the InChIKey of (2S,5S)-2-[(1R,4R)-4-amino-3-[(2S,5S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(aminomethyl)oxane-3,4,5-triol?

The InChIKey is NUGDMJFCAGQRSU-QUUURLLASA-N. The full InChI is InChI=1S/C18H35N3O11/c19-3-7-11(24)14(27)15(28)18(30-7)29-6-2-1-5(20)16(12(6)25)32-17-13(26)9(21)10(23)8(4-22)31-17/h5-18,22-28H,1-4,19-21H2/t5-,6-,7?,8?,9?,10-,11-,12?,13?,14?,15?,16?,17-,18+/m1/s1.

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

(2S,5S)-2-[(1R,4R)-4-amino-3-[(2S,5S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(aminomethyl)oxane-3,4,5-triol has a molecular weight of 469.49 g/mol, XLogP of -6.23, 6 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S)-2-[(1R,4R)-4-amino-3-[(2S,5S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(aminomethyl)oxane-3,4,5-triol is sourced from PubChem (CID 70901531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).