(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

C12H26N4O5 — CID 12900028

IUPAC(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
SMILESNC[C@@H]1C[C@H](O)[C@@H](N)[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2N)O1
InChIInChI=1S/C12H26N4O5/c13-3-4-1-7(17)8(16)12(20-4)21-11-6(15)2-5(14)9(18)10(11)19/h4-12,17-19H,1-3,13-16H2/t4-,5+,6-,7-,8+,9-,10+,11+,12+/m0/s1
InChIKeyNOBINJIDZDKGAE-GVYSDAGYSA-N
MW306.36 g/mol
LogP-4.09
Rot. Bonds3

About (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

(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 (PubChem CID 12900028) has the molecular formula C12H26N4O5 and a molecular weight of 306.36 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID12900028
Molecular FormulaC12H26N4O5
Molecular Weight306.36 g/mol
Exact Mass306.19
IUPAC Name(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
SMILESNC[C@@H]1C[C@H](O)[C@@H](N)[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2N)O1
InChIInChI=1S/C12H26N4O5/c13-3-4-1-7(17)8(16)12(20-4)21-11-6(15)2-5(14)9(18)10(11)19/h4-12,17-19H,1-3,13-16H2/t4-,5+,6-,7-,8+,9-,10+,11+,12+/m0/s1
InChIKeyNOBINJIDZDKGAE-GVYSDAGYSA-N
XLogP-4.09
TPSA183.23 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.36
LogP ≤ 5-4.09
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
4,6-diamino-3-[3-amino-6-(aminomethyl)-4,5-dimethyloxan-2-yl]oxycyclohexane-1,2-diol
CID 59612304
(1S,2R,3R,4S,6R)-4,6-diamino-3-[(2S,3R,4R,6R)-3-amino-6-(aminomethyl)-5,5-difluoro-4-hydroxyoxan-2-yl]oxycyclohexane-1,2-diol
CID 101343529
(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
6-(aminomethyl)-2-(4,6-diamino-2-hydroxy-3-methoxycyclohexyl)oxyoxan-3-ol
CID 166506840
(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
(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
(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
2-(aminomethyl)-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxyoxane-3,5-diol;sulfuric acid
CID 118816015
(1R,3S,4R,6S)-4,6-diamino-2-[(2S,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxycyclohexane-1,3-diol
CID 143974221
5-amino-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxy-2-[(1S)-1,2-dihydroxyethyl]oxane-3,4-diol
CID 137417284

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is NC[C@@H]1C[C@H](O)[C@@H](N)[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2N)O1.
What is the InChIKey of (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?
The InChIKey is NOBINJIDZDKGAE-GVYSDAGYSA-N. The full InChI is InChI=1S/C12H26N4O5/c13-3-4-1-7(17)8(16)12(20-4)21-11-6(15)2-5(14)9(18)10(11)19/h4-12,17-19H,1-3,13-16H2/t4-,5+,6-,7-,8+,9-,10+,11+,12+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 306.36 g/mol, XLogP of -4.09, 3 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 12900028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).