(3S,6R)-5-amino-2-(aminomethyl)-6-[(1R,4R)-4,6-diamino-2-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol

C17H34N4O10 — CID 142450601

About (3S,6R)-5-amino-2-(aminomethyl)-6-[(1R,4R)-4,6-diamino-2-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol

(3S,6R)-5-amino-2-(aminomethyl)-6-[(1R,4R)-4,6-diamino-2-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol (PubChem CID 142450601) has the molecular formula C17H34N4O10 and a molecular weight of 454.48 g/mol. Its IUPAC name is (3S,6R)-5-amino-2-(aminomethyl)-6-[(1R,4R)-4,6-diamino-2-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol.

Molecular Properties

• Compound Name: (3S,6R)-5-amino-2-(aminomethyl)-6-[(1R,4R)-4,6-diamino-2-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol
• PubChem CID: 142450601
• Molecular Formula: C17H34N4O10
• Molecular Weight: 454.48 g/mol
• Exact Mass: 454.23
• IUPAC Name: (3S,6R)-5-amino-2-(aminomethyl)-6-[(1R,4R)-4,6-diamino-2-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol
• SMILES: NCC1O[C@H](O[C@@H]2C(N)C[C@@H](N)C(O)C2O[C@@H]2O[C@H](CO)C(O)C2O)C(N)C(O)[C@@H]1O
• InChI: InChI=1S/C17H34N4O10/c18-2-6-10(24)12(26)8(21)16(28-6)30-14-5(20)1-4(19)9(23)15(14)31-17-13(27)11(25)7(3-22)29-17/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: NSKGQURZWSPSBC-KETNFNGTSA-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 (3S,6R)-5-amino-2-(aminomethyl)-6-[(1R,4R)-4,6-diamino-2-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol?

The IUPAC name of (3S,6R)-5-amino-2-(aminomethyl)-6-[(1R,4R)-4,6-diamino-2-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol (CID 142450601) is (3S,6R)-5-amino-2-(aminomethyl)-6-[(1R,4R)-4,6-diamino-2-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol.

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

The canonical SMILES for (3S,6R)-5-amino-2-(aminomethyl)-6-[(1R,4R)-4,6-diamino-2-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol is NCC1O[C@H](O[C@@H]2C(N)C[C@@H](N)C(O)C2O[C@@H]2O[C@H](CO)C(O)C2O)C(N)C(O)[C@@H]1O.

What is the InChIKey of (3S,6R)-5-amino-2-(aminomethyl)-6-[(1R,4R)-4,6-diamino-2-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol?

The InChIKey is NSKGQURZWSPSBC-KETNFNGTSA-N. The full InChI is InChI=1S/C17H34N4O10/c18-2-6-10(24)12(26)8(21)16(28-6)30-14-5(20)1-4(19)9(23)15(14)31-17-13(27)11(25)7(3-22)29-17/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 (3S,6R)-5-amino-2-(aminomethyl)-6-[(1R,4R)-4,6-diamino-2-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol?

(3S,6R)-5-amino-2-(aminomethyl)-6-[(1R,4R)-4,6-diamino-2-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-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 (3S,6R)-5-amino-2-(aminomethyl)-6-[(1R,4R)-4,6-diamino-2-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol is sourced from PubChem (CID 142450601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).