2-(aminomethyl)-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxyoxane-3,5-diol;sulfuric acid

C12H29N3O14S2 — CID 118816015

IUPAC2-(aminomethyl)-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxyoxane-3,5-diol;sulfuric acid
SMILESNCC1OC(OC2C(N)CC(N)C(O)C2O)C(O)CC1O.O=S(=O)(O)O.O=S(=O)(O)O
InChIInChI=1S/C12H25N3O6.2H2O4S/c13-3-8-6(16)2-7(17)12(20-8)21-11-5(15)1-4(14)9(18)10(11)19;2*1-5(2,3)4/h4-12,16-19H,1-3,13-15H2;2*(H2,1,2,3,4)
InChIKeyXJMADHQCYPREQM-UHFFFAOYSA-N
MW503.51 g/mol
LogP-5.36
Rot. Bonds3

About 2-(aminomethyl)-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxyoxane-3,5-diol;sulfuric acid

2-(aminomethyl)-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxyoxane-3,5-diol;sulfuric acid (PubChem CID 118816015) has the molecular formula C12H29N3O14S2 and a molecular weight of 503.51 g/mol. Its IUPAC name is 2-(aminomethyl)-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxyoxane-3,5-diol;sulfuric acid.

Molecular Properties

Compound Name2-(aminomethyl)-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxyoxane-3,5-diol;sulfuric acid
PubChem CID118816015
Molecular FormulaC12H29N3O14S2
Molecular Weight503.51 g/mol
Exact Mass503.11
IUPAC Name2-(aminomethyl)-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxyoxane-3,5-diol;sulfuric acid
SMILESNCC1OC(OC2C(N)CC(N)C(O)C2O)C(O)CC1O.O=S(=O)(O)O.O=S(=O)(O)O
InChIInChI=1S/C12H25N3O6.2H2O4S/c13-3-8-6(16)2-7(17)12(20-8)21-11-5(15)1-4(14)9(18)10(11)19;2*1-5(2,3)4/h4-12,16-19H,1-3,13-15H2;2*(H2,1,2,3,4)
InChIKeyXJMADHQCYPREQM-UHFFFAOYSA-N
XLogP-5.36
TPSA326.64 Ų
H-Bond Donors11
H-Bond Acceptors13
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500503.51
LogP ≤ 5-5.36
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(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
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
(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
4,6-diamino-3-[3-amino-6-(aminomethyl)-4,5-dimethyloxan-2-yl]oxycyclohexane-1,2-diol
CID 59612304
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,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
4-amino-3-[3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-6-methylcyclohexane-1,2-diol
CID 167582434
(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
(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,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
(3S,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,3S)-4,6-diamino-2-[(3R,4S)-4-[(2R,3R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol;sulfuric acid
CID 118855445

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxyoxane-3,5-diol;sulfuric acid?
The IUPAC name of 2-(aminomethyl)-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxyoxane-3,5-diol;sulfuric acid (CID 118816015) is 2-(aminomethyl)-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxyoxane-3,5-diol;sulfuric acid.
What is the SMILES notation for 2-(aminomethyl)-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxyoxane-3,5-diol;sulfuric acid?
The canonical SMILES for 2-(aminomethyl)-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxyoxane-3,5-diol;sulfuric acid is NCC1OC(OC2C(N)CC(N)C(O)C2O)C(O)CC1O.O=S(=O)(O)O.O=S(=O)(O)O.
What is the InChIKey of 2-(aminomethyl)-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxyoxane-3,5-diol;sulfuric acid?
The InChIKey is XJMADHQCYPREQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O6.2H2O4S/c13-3-8-6(16)2-7(17)12(20-8)21-11-5(15)1-4(14)9(18)10(11)19;2*1-5(2,3)4/h4-12,16-19H,1-3,13-15H2;2*(H2,1,2,3,4).
What are the key properties of 2-(aminomethyl)-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxyoxane-3,5-diol;sulfuric acid?
2-(aminomethyl)-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxyoxane-3,5-diol;sulfuric acid has a molecular weight of 503.51 g/mol, XLogP of -5.36, 3 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxyoxane-3,5-diol;sulfuric acid is sourced from PubChem (CID 118816015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).