(2S,5R)-2-[(2S,5S)-3-amino-2-[(1R,4R)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-(aminomethyl)oxolane-3,4-diol

C17H34N4O10 — CID 154499036

About (2S,5R)-2-[(2S,5S)-3-amino-2-[(1R,4R)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-(aminomethyl)oxolane-3,4-diol

(2S,5R)-2-[(2S,5S)-3-amino-2-[(1R,4R)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-(aminomethyl)oxolane-3,4-diol (PubChem CID 154499036) has the molecular formula C17H34N4O10 and a molecular weight of 454.48 g/mol. Its IUPAC name is (2S,5R)-2-[(2S,5S)-3-amino-2-[(1R,4R)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-(aminomethyl)oxolane-3,4-diol.

Molecular Properties

• Compound Name: (2S,5R)-2-[(2S,5S)-3-amino-2-[(1R,4R)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-(aminomethyl)oxolane-3,4-diol
• PubChem CID: 154499036
• Molecular Formula: C17H34N4O10
• Molecular Weight: 454.48 g/mol
• Exact Mass: 454.23
• IUPAC Name: (2S,5R)-2-[(2S,5S)-3-amino-2-[(1R,4R)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-(aminomethyl)oxolane-3,4-diol
• SMILES: NC[C@H]1O[C@@H](OC2C(N)[C@@H](O[C@@H]3C(N)C[C@@H](N)C(O)C3O)OC(CO)[C@H]2O)C(O)C1O
• InChI: InChI=1S/C17H34N4O10/c18-2-6-10(24)13(27)17(28-6)31-15-8(21)16(29-7(3-22)11(15)25)30-14-5(20)1-4(19)9(23)12(14)26/h4-17,22-27H,1-3,18-21H2/t4-,5?,6-,7?,8?,9?,10?,11-,12?,13?,14-,15?,16-,17+/m1/s1
• InChIKey: NLPCPWDCWVCZIN-PLLHFABNSA-N
• XLogP: -6.65
• TPSA: 262.38 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	454.48
LogP ≤ 5	-6.65
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-[(2S,5S)-3-amino-2-[(1R,4R)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-(aminomethyl)oxolane-3,4-diol?

The IUPAC name of (2S,5R)-2-[(2S,5S)-3-amino-2-[(1R,4R)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-(aminomethyl)oxolane-3,4-diol (CID 154499036) is (2S,5R)-2-[(2S,5S)-3-amino-2-[(1R,4R)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-(aminomethyl)oxolane-3,4-diol.

What is the SMILES notation for (2S,5R)-2-[(2S,5S)-3-amino-2-[(1R,4R)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-(aminomethyl)oxolane-3,4-diol?

The canonical SMILES for (2S,5R)-2-[(2S,5S)-3-amino-2-[(1R,4R)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-(aminomethyl)oxolane-3,4-diol is NC[C@H]1O[C@@H](OC2C(N)[C@@H](O[C@@H]3C(N)C[C@@H](N)C(O)C3O)OC(CO)[C@H]2O)C(O)C1O.

What is the InChIKey of (2S,5R)-2-[(2S,5S)-3-amino-2-[(1R,4R)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-(aminomethyl)oxolane-3,4-diol?

The InChIKey is NLPCPWDCWVCZIN-PLLHFABNSA-N. The full InChI is InChI=1S/C17H34N4O10/c18-2-6-10(24)13(27)17(28-6)31-15-8(21)16(29-7(3-22)11(15)25)30-14-5(20)1-4(19)9(23)12(14)26/h4-17,22-27H,1-3,18-21H2/t4-,5?,6-,7?,8?,9?,10?,11-,12?,13?,14-,15?,16-,17+/m1/s1.

What are the key properties of (2S,5R)-2-[(2S,5S)-3-amino-2-[(1R,4R)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-(aminomethyl)oxolane-3,4-diol?

(2S,5R)-2-[(2S,5S)-3-amino-2-[(1R,4R)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-(aminomethyl)oxolane-3,4-diol has a molecular weight of 454.48 g/mol, XLogP of -6.65, 6 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R)-2-[(2S,5S)-3-amino-2-[(1R,4R)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-(aminomethyl)oxolane-3,4-diol is sourced from PubChem (CID 154499036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).