5-amino-2-(aminomethyl)-6-(4,6-diamino-2-hydroxy-3-methoxycyclohexyl)oxy-4-methoxyoxan-3-ol

C14H30N4O6 — CID 70828309

IUPAC5-amino-2-(aminomethyl)-6-(4,6-diamino-2-hydroxy-3-methoxycyclohexyl)oxy-4-methoxyoxan-3-ol
SMILESCOC1C(N)CC(N)C(OC2OC(CN)C(O)C(OC)C2N)C1O
InChIInChI=1S/C14H30N4O6/c1-21-11-5(16)3-6(17)12(10(11)20)24-14-8(18)13(22-2)9(19)7(4-15)23-14/h5-14,19-20H,3-4,15-18H2,1-2H3
InChIKeyNVFPRYYRARSCEE-UHFFFAOYSA-N
MW350.42 g/mol
LogP-3.81
Rot. Bonds5

About 5-amino-2-(aminomethyl)-6-(4,6-diamino-2-hydroxy-3-methoxycyclohexyl)oxy-4-methoxyoxan-3-ol

5-amino-2-(aminomethyl)-6-(4,6-diamino-2-hydroxy-3-methoxycyclohexyl)oxy-4-methoxyoxan-3-ol (PubChem CID 70828309) has the molecular formula C14H30N4O6 and a molecular weight of 350.42 g/mol. Its IUPAC name is 5-amino-2-(aminomethyl)-6-(4,6-diamino-2-hydroxy-3-methoxycyclohexyl)oxy-4-methoxyoxan-3-ol.

Molecular Properties

Compound Name5-amino-2-(aminomethyl)-6-(4,6-diamino-2-hydroxy-3-methoxycyclohexyl)oxy-4-methoxyoxan-3-ol
PubChem CID70828309
Molecular FormulaC14H30N4O6
Molecular Weight350.42 g/mol
Exact Mass350.22
IUPAC Name5-amino-2-(aminomethyl)-6-(4,6-diamino-2-hydroxy-3-methoxycyclohexyl)oxy-4-methoxyoxan-3-ol
SMILESCOC1C(N)CC(N)C(OC2OC(CN)C(O)C(OC)C2N)C1O
InChIInChI=1S/C14H30N4O6/c1-21-11-5(16)3-6(17)12(10(11)20)24-14-8(18)13(22-2)9(19)7(4-15)23-14/h5-14,19-20H,3-4,15-18H2,1-2H3
InChIKeyNVFPRYYRARSCEE-UHFFFAOYSA-N
XLogP-3.81
TPSA181.46 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.42
LogP ≤ 5-3.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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Related Compounds

(2R,3R,4R,5R,6R)-5-amino-2-(aminomethyl)-4-butoxy-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-butoxy-2-hydroxycyclohexyl]oxyoxan-3-ol
CID 72704508
(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
(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
(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,2S,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(methoxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4-diol
CID 14846651
(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
6-(aminomethyl)-2-(4,6-diamino-2-hydroxy-3-methoxycyclohexyl)oxyoxan-3-ol
CID 166506840
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
4,6-diamino-3-[3-amino-6-(aminomethyl)-4,5-dimethyloxan-2-yl]oxycyclohexane-1,2-diol
CID 59612304
(3R,4S)-2-[(1S,2S)-4,6-diamino-3-[(2S,4R,5R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol
CID 58283956
(2R,6R)-5-amino-2-(aminomethyl)-6-[(4R,6S)-4,6-diamino-3-[(2S,4S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4-diol
CID 118518941

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(aminomethyl)-6-(4,6-diamino-2-hydroxy-3-methoxycyclohexyl)oxy-4-methoxyoxan-3-ol?
The IUPAC name of 5-amino-2-(aminomethyl)-6-(4,6-diamino-2-hydroxy-3-methoxycyclohexyl)oxy-4-methoxyoxan-3-ol (CID 70828309) is 5-amino-2-(aminomethyl)-6-(4,6-diamino-2-hydroxy-3-methoxycyclohexyl)oxy-4-methoxyoxan-3-ol.
What is the SMILES notation for 5-amino-2-(aminomethyl)-6-(4,6-diamino-2-hydroxy-3-methoxycyclohexyl)oxy-4-methoxyoxan-3-ol?
The canonical SMILES for 5-amino-2-(aminomethyl)-6-(4,6-diamino-2-hydroxy-3-methoxycyclohexyl)oxy-4-methoxyoxan-3-ol is COC1C(N)CC(N)C(OC2OC(CN)C(O)C(OC)C2N)C1O.
What is the InChIKey of 5-amino-2-(aminomethyl)-6-(4,6-diamino-2-hydroxy-3-methoxycyclohexyl)oxy-4-methoxyoxan-3-ol?
The InChIKey is NVFPRYYRARSCEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N4O6/c1-21-11-5(16)3-6(17)12(10(11)20)24-14-8(18)13(22-2)9(19)7(4-15)23-14/h5-14,19-20H,3-4,15-18H2,1-2H3.
What are the key properties of 5-amino-2-(aminomethyl)-6-(4,6-diamino-2-hydroxy-3-methoxycyclohexyl)oxy-4-methoxyoxan-3-ol?
5-amino-2-(aminomethyl)-6-(4,6-diamino-2-hydroxy-3-methoxycyclohexyl)oxy-4-methoxyoxan-3-ol has a molecular weight of 350.42 g/mol, XLogP of -3.81, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(aminomethyl)-6-(4,6-diamino-2-hydroxy-3-methoxycyclohexyl)oxy-4-methoxyoxan-3-ol is sourced from PubChem (CID 70828309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).