6-(aminomethyl)-2-(4,6-diamino-2-hydroxy-3-methoxycyclohexyl)oxyoxan-3-ol

C13H27N3O5 — CID 166506840

IUPAC6-(aminomethyl)-2-(4,6-diamino-2-hydroxy-3-methoxycyclohexyl)oxyoxan-3-ol
SMILESCOC1C(N)CC(N)C(OC2OC(CN)CCC2O)C1O
InChIInChI=1S/C13H27N3O5/c1-19-11-7(15)4-8(16)12(10(11)18)21-13-9(17)3-2-6(5-14)20-13/h6-13,17-18H,2-5,14-16H2,1H3
InChIKeyCXPGXUJDXVLUJB-UHFFFAOYSA-N
MW305.38 g/mol
LogP-2.37
Rot. Bonds4

About 6-(aminomethyl)-2-(4,6-diamino-2-hydroxy-3-methoxycyclohexyl)oxyoxan-3-ol

6-(aminomethyl)-2-(4,6-diamino-2-hydroxy-3-methoxycyclohexyl)oxyoxan-3-ol (PubChem CID 166506840) has the molecular formula C13H27N3O5 and a molecular weight of 305.38 g/mol. Its IUPAC name is 6-(aminomethyl)-2-(4,6-diamino-2-hydroxy-3-methoxycyclohexyl)oxyoxan-3-ol.

Molecular Properties

Compound Name6-(aminomethyl)-2-(4,6-diamino-2-hydroxy-3-methoxycyclohexyl)oxyoxan-3-ol
PubChem CID166506840
Molecular FormulaC13H27N3O5
Molecular Weight305.38 g/mol
Exact Mass305.20
IUPAC Name6-(aminomethyl)-2-(4,6-diamino-2-hydroxy-3-methoxycyclohexyl)oxyoxan-3-ol
SMILESCOC1C(N)CC(N)C(OC2OC(CN)CCC2O)C1O
InChIInChI=1S/C13H27N3O5/c1-19-11-7(15)4-8(16)12(10(11)18)21-13-9(17)3-2-6(5-14)20-13/h6-13,17-18H,2-5,14-16H2,1H3
InChIKeyCXPGXUJDXVLUJB-UHFFFAOYSA-N
XLogP-2.37
TPSA146.21 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 5-2.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

5-amino-2-(aminomethyl)-6-(4,6-diamino-2-hydroxy-3-methoxycyclohexyl)oxy-4-methoxyoxan-3-ol
CID 70828309
3-amino-2-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-5-methoxy-6-(methylamino)cyclohexan-1-ol
CID 3056186
(1S,2R,3R,4S,6R)-4,6-diamino-3-[(2R,3R,4S,6S)-3-amino-6-(aminomethyl)-4-hydroxyoxan-2-yl]oxycyclohexane-1,2-diol
CID 12900028
2-amino-N-[(1S,2R,3S,4R)-4-amino-3-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-hydroxy-6-methoxycyclohexyl]-N-methylacetamide
CID 101285690
(2S,3S,4S,5S)-2-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3S,6R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol
CID 12799065
6-[4,6-diamino-3-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-2-(hydroxymethyl)-3-methyl-4-(methylamino)oxane-3,5-diol
CID 3055299
(2S,3R,4R,5S,6S)-2-(aminomethyl)-6-[(1R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol
CID 11297108
2-[3,5-diamino-2-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-5-(hydroxymethyl)oxolane-3,4-diol
CID 162850276
6-(aminomethyl)-2-methoxyoxane-3,4-diol;ethane
CID 142004285
(2S,3R,4R,5S)-2-[(1S,2R,3R,4R,6S)-6-amino-3-[(2R,3S,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-hydroxy-4-(methylamino)cyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol
CID 162993692
(1R,3S,4R,6S)-4,6-diamino-2-[(2S,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxycyclohexane-1,3-diol
CID 143974221
acetic acid;(2S,3R,4R,5S,6S)-2-(aminomethyl)-6-[(1R,3S,4R,6S)-4,6-diamino-3-[(2R,3S,4R,5R,6S)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol
CID 11262648

Frequently Asked Questions

What is the IUPAC name of 6-(aminomethyl)-2-(4,6-diamino-2-hydroxy-3-methoxycyclohexyl)oxyoxan-3-ol?
The IUPAC name of 6-(aminomethyl)-2-(4,6-diamino-2-hydroxy-3-methoxycyclohexyl)oxyoxan-3-ol (CID 166506840) is 6-(aminomethyl)-2-(4,6-diamino-2-hydroxy-3-methoxycyclohexyl)oxyoxan-3-ol.
What is the SMILES notation for 6-(aminomethyl)-2-(4,6-diamino-2-hydroxy-3-methoxycyclohexyl)oxyoxan-3-ol?
The canonical SMILES for 6-(aminomethyl)-2-(4,6-diamino-2-hydroxy-3-methoxycyclohexyl)oxyoxan-3-ol is COC1C(N)CC(N)C(OC2OC(CN)CCC2O)C1O.
What is the InChIKey of 6-(aminomethyl)-2-(4,6-diamino-2-hydroxy-3-methoxycyclohexyl)oxyoxan-3-ol?
The InChIKey is CXPGXUJDXVLUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O5/c1-19-11-7(15)4-8(16)12(10(11)18)21-13-9(17)3-2-6(5-14)20-13/h6-13,17-18H,2-5,14-16H2,1H3.
What are the key properties of 6-(aminomethyl)-2-(4,6-diamino-2-hydroxy-3-methoxycyclohexyl)oxyoxan-3-ol?
6-(aminomethyl)-2-(4,6-diamino-2-hydroxy-3-methoxycyclohexyl)oxyoxan-3-ol has a molecular weight of 305.38 g/mol, XLogP of -2.37, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(aminomethyl)-2-(4,6-diamino-2-hydroxy-3-methoxycyclohexyl)oxyoxan-3-ol is sourced from PubChem (CID 166506840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).