4,6-diamino-3-[3-amino-6-(aminomethyl)-4,5-dimethyloxan-2-yl]oxycyclohexane-1,2-diol

C14H30N4O4 — CID 59612304

IUPAC4,6-diamino-3-[3-amino-6-(aminomethyl)-4,5-dimethyloxan-2-yl]oxycyclohexane-1,2-diol
SMILESCC1C(CN)OC(OC2C(N)CC(N)C(O)C2O)C(N)C1C
InChIInChI=1S/C14H30N4O4/c1-5-6(2)10(18)14(21-9(5)4-15)22-13-8(17)3-7(16)11(19)12(13)20/h5-14,19-20H,3-4,15-18H2,1-2H3
InChIKeyRMJAACNLLACCHD-UHFFFAOYSA-N
MW318.42 g/mol
LogP-2.57
Rot. Bonds3

About 4,6-diamino-3-[3-amino-6-(aminomethyl)-4,5-dimethyloxan-2-yl]oxycyclohexane-1,2-diol

4,6-diamino-3-[3-amino-6-(aminomethyl)-4,5-dimethyloxan-2-yl]oxycyclohexane-1,2-diol (PubChem CID 59612304) has the molecular formula C14H30N4O4 and a molecular weight of 318.42 g/mol. Its IUPAC name is 4,6-diamino-3-[3-amino-6-(aminomethyl)-4,5-dimethyloxan-2-yl]oxycyclohexane-1,2-diol.

Molecular Properties

Compound Name4,6-diamino-3-[3-amino-6-(aminomethyl)-4,5-dimethyloxan-2-yl]oxycyclohexane-1,2-diol
PubChem CID59612304
Molecular FormulaC14H30N4O4
Molecular Weight318.42 g/mol
Exact Mass318.23
IUPAC Name4,6-diamino-3-[3-amino-6-(aminomethyl)-4,5-dimethyloxan-2-yl]oxycyclohexane-1,2-diol
SMILESCC1C(CN)OC(OC2C(N)CC(N)C(O)C2O)C(N)C1C
InChIInChI=1S/C14H30N4O4/c1-5-6(2)10(18)14(21-9(5)4-15)22-13-8(17)3-7(16)11(19)12(13)20/h5-14,19-20H,3-4,15-18H2,1-2H3
InChIKeyRMJAACNLLACCHD-UHFFFAOYSA-N
XLogP-2.57
TPSA163.00 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.42
LogP ≤ 5-2.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 4,6-diamino-3-[3-amino-6-(aminomethyl)-4,5-dimethyloxan-2-yl]oxycyclohexane-1,2-diol with MolForge

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Related Compounds

(2R,3R,4S,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxyoxane-3,4-diol
CID 131883848
copper (2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1S,2S,3R,4S,6R)-4,6-diamino-2,3-dihydroxycyclohexyl]oxyoxane-3,4-diol
CID 10178178
(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxyoxane-3,4-diol;sulfuric acid
CID 44558870
(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
2-(aminomethyl)-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxyoxane-3,5-diol;sulfuric acid
CID 118816015
(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxyoxane-3,4-diol;2,2,2-trifluoroacetic acid
CID 70634841
(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
4-amino-3-[3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-6-methylcyclohexane-1,2-diol
CID 167582434
5-amino-2-(aminomethyl)-6-(4,6-diamino-2-hydroxy-3-methoxycyclohexyl)oxy-4-methoxyoxan-3-ol
CID 70828309
(1S,2R,3R,4S,6R)-4,6-diamino-3-[(2R,3R,4R,5S,6R)-3-amino-5-(6-aminohexoxy)-6-(aminomethyl)-4-hydroxyoxan-2-yl]oxycyclohexane-1,2-diol
CID 3013634
(2R,3R,4S,5R,6R)-5-amino-6-(aminomethyl)-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4-diol
CID 11420275
(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

Frequently Asked Questions

What is the IUPAC name of 4,6-diamino-3-[3-amino-6-(aminomethyl)-4,5-dimethyloxan-2-yl]oxycyclohexane-1,2-diol?
The IUPAC name of 4,6-diamino-3-[3-amino-6-(aminomethyl)-4,5-dimethyloxan-2-yl]oxycyclohexane-1,2-diol (CID 59612304) is 4,6-diamino-3-[3-amino-6-(aminomethyl)-4,5-dimethyloxan-2-yl]oxycyclohexane-1,2-diol.
What is the SMILES notation for 4,6-diamino-3-[3-amino-6-(aminomethyl)-4,5-dimethyloxan-2-yl]oxycyclohexane-1,2-diol?
The canonical SMILES for 4,6-diamino-3-[3-amino-6-(aminomethyl)-4,5-dimethyloxan-2-yl]oxycyclohexane-1,2-diol is CC1C(CN)OC(OC2C(N)CC(N)C(O)C2O)C(N)C1C.
What is the InChIKey of 4,6-diamino-3-[3-amino-6-(aminomethyl)-4,5-dimethyloxan-2-yl]oxycyclohexane-1,2-diol?
The InChIKey is RMJAACNLLACCHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N4O4/c1-5-6(2)10(18)14(21-9(5)4-15)22-13-8(17)3-7(16)11(19)12(13)20/h5-14,19-20H,3-4,15-18H2,1-2H3.
What are the key properties of 4,6-diamino-3-[3-amino-6-(aminomethyl)-4,5-dimethyloxan-2-yl]oxycyclohexane-1,2-diol?
4,6-diamino-3-[3-amino-6-(aminomethyl)-4,5-dimethyloxan-2-yl]oxycyclohexane-1,2-diol has a molecular weight of 318.42 g/mol, XLogP of -2.57, 3 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-diamino-3-[3-amino-6-(aminomethyl)-4,5-dimethyloxan-2-yl]oxycyclohexane-1,2-diol is sourced from PubChem (CID 59612304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).