(2S,3R,4R,5S,6R)-2-(aminomethyl)-6-[(1S,2S,4S,5S)-2,4-diamino-5-hydroxycyclohexyl]oxyoxane-3,4,5-triol

C12H25N3O6 — CID 11587593

IUPAC(2S,3R,4R,5S,6R)-2-(aminomethyl)-6-[(1S,2S,4S,5S)-2,4-diamino-5-hydroxycyclohexyl]oxyoxane-3,4,5-triol
SMILESNC[C@@H]1O[C@@H](O[C@H]2C[C@H](O)[C@@H](N)C[C@@H]2N)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C12H25N3O6/c13-3-8-9(17)10(18)11(19)12(21-8)20-7-2-6(16)4(14)1-5(7)15/h4-12,16-19H,1-3,13-15H2/t4-,5-,6-,7-,8-,9-,10+,11-,12+/m0/s1
InChIKeyOXRMKOZMTPVFGJ-NDYMJPHFSA-N
MW307.35 g/mol
LogP-4.05
Rot. Bonds3

About (2S,3R,4R,5S,6R)-2-(aminomethyl)-6-[(1S,2S,4S,5S)-2,4-diamino-5-hydroxycyclohexyl]oxyoxane-3,4,5-triol

(2S,3R,4R,5S,6R)-2-(aminomethyl)-6-[(1S,2S,4S,5S)-2,4-diamino-5-hydroxycyclohexyl]oxyoxane-3,4,5-triol (PubChem CID 11587593) has the molecular formula C12H25N3O6 and a molecular weight of 307.35 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-(aminomethyl)-6-[(1S,2S,4S,5S)-2,4-diamino-5-hydroxycyclohexyl]oxyoxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-(aminomethyl)-6-[(1S,2S,4S,5S)-2,4-diamino-5-hydroxycyclohexyl]oxyoxane-3,4,5-triol
PubChem CID11587593
Molecular FormulaC12H25N3O6
Molecular Weight307.35 g/mol
Exact Mass307.17
IUPAC Name(2S,3R,4R,5S,6R)-2-(aminomethyl)-6-[(1S,2S,4S,5S)-2,4-diamino-5-hydroxycyclohexyl]oxyoxane-3,4,5-triol
SMILESNC[C@@H]1O[C@@H](O[C@H]2C[C@H](O)[C@@H](N)C[C@@H]2N)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C12H25N3O6/c13-3-8-9(17)10(18)11(19)12(21-8)20-7-2-6(16)4(14)1-5(7)15/h4-12,16-19H,1-3,13-15H2/t4-,5-,6-,7-,8-,9-,10+,11-,12+/m0/s1
InChIKeyOXRMKOZMTPVFGJ-NDYMJPHFSA-N
XLogP-4.05
TPSA177.44 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.35
LogP ≤ 5-4.05
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze (2S,3R,4R,5S,6R)-2-(aminomethyl)-6-[(1S,2S,4S,5S)-2,4-diamino-5-hydroxycyclohexyl]oxyoxane-3,4,5-triol with MolForge

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Related Compounds

(2S,3R,4R,5S,6R)-2-(aminomethyl)-6-[(1R,2R,4R,5R)-2,4-diamino-5-hydroxycyclohexyl]oxyoxane-3,4,5-triol
CID 11544042
(2R,3S,4S,5R,6S)-2-(aminomethyl)-6-[(1S,2S,4R,5R)-2,4-diamino-5-hydroxycyclohexyl]oxyoxane-3,4,5-triol
CID 10946733
(2R,3S,4S,5R,6S)-2-(aminomethyl)-6-[(1R,2R,4R,5R)-2,4-diamino-5-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxycyclohexyl]oxyoxane-3,4,5-triol
CID 11216246
(2R,3S,4R,5R,6S)-5-amino-2-(aminomethyl)-6-[(1S,2S,4S,5S)-2,4-diamino-5-hydroxycyclohexyl]oxyoxane-3,4-diol
CID 11702250
(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
2-(aminomethyl)-6-[4,6-diamino-2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxyoxane-3,4,5-triol
CID 78052415
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
(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
(3R,5R,6S)-2-(aminomethyl)-6-[(1S,3S,4S)-4,6-diamino-3-[(3S,5R,6S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol
CID 140574948
(2S,3R,4R,5S,6S)-2-(aminomethyl)-6-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3S,4R,5R,6S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol
CID 11540314
(2S,3S,4R,5S,6R)-2-(aminomethyl)-6-[(1S,2R,3S,4R,6S)-4,6-diamino-3-[(2R,3R,4S,5R,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol
CID 124747527
(3R,4S,6S)-2-(aminomethyl)-6-[(1R,4S,6R)-4,6-diamino-3-[(2R,4S,5R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol
CID 53384893

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-(aminomethyl)-6-[(1S,2S,4S,5S)-2,4-diamino-5-hydroxycyclohexyl]oxyoxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-(aminomethyl)-6-[(1S,2S,4S,5S)-2,4-diamino-5-hydroxycyclohexyl]oxyoxane-3,4,5-triol (CID 11587593) is (2S,3R,4R,5S,6R)-2-(aminomethyl)-6-[(1S,2S,4S,5S)-2,4-diamino-5-hydroxycyclohexyl]oxyoxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-(aminomethyl)-6-[(1S,2S,4S,5S)-2,4-diamino-5-hydroxycyclohexyl]oxyoxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-(aminomethyl)-6-[(1S,2S,4S,5S)-2,4-diamino-5-hydroxycyclohexyl]oxyoxane-3,4,5-triol is NC[C@@H]1O[C@@H](O[C@H]2C[C@H](O)[C@@H](N)C[C@@H]2N)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-(aminomethyl)-6-[(1S,2S,4S,5S)-2,4-diamino-5-hydroxycyclohexyl]oxyoxane-3,4,5-triol?
The InChIKey is OXRMKOZMTPVFGJ-NDYMJPHFSA-N. The full InChI is InChI=1S/C12H25N3O6/c13-3-8-9(17)10(18)11(19)12(21-8)20-7-2-6(16)4(14)1-5(7)15/h4-12,16-19H,1-3,13-15H2/t4-,5-,6-,7-,8-,9-,10+,11-,12+/m0/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-(aminomethyl)-6-[(1S,2S,4S,5S)-2,4-diamino-5-hydroxycyclohexyl]oxyoxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-(aminomethyl)-6-[(1S,2S,4S,5S)-2,4-diamino-5-hydroxycyclohexyl]oxyoxane-3,4,5-triol has a molecular weight of 307.35 g/mol, XLogP of -4.05, 3 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-(aminomethyl)-6-[(1S,2S,4S,5S)-2,4-diamino-5-hydroxycyclohexyl]oxyoxane-3,4,5-triol is sourced from PubChem (CID 11587593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).