4-amino-3-[3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-6-methylcyclohexane-1,2-diol

C13H27N3O5 — CID 167582434

IUPAC4-amino-3-[3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-6-methylcyclohexane-1,2-diol
SMILESCC1CC(N)C(OC2OC(CN)C(O)CC2N)C(O)C1O
InChIInChI=1S/C13H27N3O5/c1-5-2-6(15)12(11(19)10(5)18)21-13-7(16)3-8(17)9(4-14)20-13/h5-13,17-19H,2-4,14-16H2,1H3
InChIKeyKLZPPRJPNSLYBN-UHFFFAOYSA-N
MW305.38 g/mol
LogP-2.78
Rot. Bonds3

About 4-amino-3-[3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-6-methylcyclohexane-1,2-diol

4-amino-3-[3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-6-methylcyclohexane-1,2-diol (PubChem CID 167582434) has the molecular formula C13H27N3O5 and a molecular weight of 305.38 g/mol. Its IUPAC name is 4-amino-3-[3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-6-methylcyclohexane-1,2-diol.

Molecular Properties

Compound Name4-amino-3-[3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-6-methylcyclohexane-1,2-diol
PubChem CID167582434
Molecular FormulaC13H27N3O5
Molecular Weight305.38 g/mol
Exact Mass305.20
IUPAC Name4-amino-3-[3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-6-methylcyclohexane-1,2-diol
SMILESCC1CC(N)C(OC2OC(CN)C(O)CC2N)C(O)C1O
InChIInChI=1S/C13H27N3O5/c1-5-2-6(15)12(11(19)10(5)18)21-13-7(16)3-8(17)9(4-14)20-13/h5-13,17-19H,2-4,14-16H2,1H3
InChIKeyKLZPPRJPNSLYBN-UHFFFAOYSA-N
XLogP-2.78
TPSA157.21 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.38
LogP ≤ 5-2.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 4-amino-3-[3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-6-methylcyclohexane-1,2-diol with MolForge

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Related Compounds

(2R,3S,4S,5R,6R)-4-amino-2-(aminomethyl)-6-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,5-diol
CID 10766634
(3R,4S,5S,6R)-4-amino-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3S,5R,6S)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol
CID 176612034
(2S,3R,4S,5S,6R)-4-amino-2-[(1S,2R,3R,4S,6R)-4,6-diamino-3-[(3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol
CID 131839603
(2R,3S,4R,5R,6S)-5-amino-6-[(1R,2R,3S,4R,6S)-6-amino-2,3-dihydroxy-4-methylcyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol
CID 167615692
4,6-diamino-3-[3-amino-6-(aminomethyl)-4,5-dimethyloxan-2-yl]oxycyclohexane-1,2-diol
CID 59612304
2-(aminomethyl)-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxyoxane-3,5-diol;sulfuric acid
CID 118816015
tris((2S,3R,4S,5S,6R)-4-amino-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol);sulfuric acid
CID 173044429
(2S,3R,4S,5S,6R)-4-amino-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol;[(2R,3S)-3-methyloxiran-2-yl]phosphonic acid
CID 11642921
[(2R,3S,4S,5R,6S)-4-amino-6-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methyl hydrogen sulfate
CID 170456047
(2R,3R,4S,5S,6R)-4-amino-2-[(1S,2R,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-fluorocyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol
CID 10528315
(2R,3R,4S,5S,6R)-4-amino-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-fluorocyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol
CID 10096224
[4-amino-6-[4,6-diamino-3-[3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methylcarbamic acid
CID 162957026

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-6-methylcyclohexane-1,2-diol?
The IUPAC name of 4-amino-3-[3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-6-methylcyclohexane-1,2-diol (CID 167582434) is 4-amino-3-[3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-6-methylcyclohexane-1,2-diol.
What is the SMILES notation for 4-amino-3-[3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-6-methylcyclohexane-1,2-diol?
The canonical SMILES for 4-amino-3-[3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-6-methylcyclohexane-1,2-diol is CC1CC(N)C(OC2OC(CN)C(O)CC2N)C(O)C1O.
What is the InChIKey of 4-amino-3-[3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-6-methylcyclohexane-1,2-diol?
The InChIKey is KLZPPRJPNSLYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O5/c1-5-2-6(15)12(11(19)10(5)18)21-13-7(16)3-8(17)9(4-14)20-13/h5-13,17-19H,2-4,14-16H2,1H3.
What are the key properties of 4-amino-3-[3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-6-methylcyclohexane-1,2-diol?
4-amino-3-[3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-6-methylcyclohexane-1,2-diol has a molecular weight of 305.38 g/mol, XLogP of -2.78, 3 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-6-methylcyclohexane-1,2-diol is sourced from PubChem (CID 167582434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).