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

C12H26N4O5 — CID 11702250

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

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

(2R,3S,4R,5R,6S)-5-amino-2-(aminomethyl)-6-[(1S,2S,4S,5S)-2,4-diamino-5-hydroxycyclohexyl]oxyoxane-3,4-diol (PubChem CID 11702250) has the molecular formula C12H26N4O5 and a molecular weight of 306.36 g/mol. Its IUPAC name is (2R,3S,4R,5R,6S)-5-amino-2-(aminomethyl)-6-[(1S,2S,4S,5S)-2,4-diamino-5-hydroxycyclohexyl]oxyoxane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R,6S)-5-amino-2-(aminomethyl)-6-[(1S,2S,4S,5S)-2,4-diamino-5-hydroxycyclohexyl]oxyoxane-3,4-diol
PubChem CID11702250
Molecular FormulaC12H26N4O5
Molecular Weight306.36 g/mol
Exact Mass306.19
IUPAC Name(2R,3S,4R,5R,6S)-5-amino-2-(aminomethyl)-6-[(1S,2S,4S,5S)-2,4-diamino-5-hydroxycyclohexyl]oxyoxane-3,4-diol
SMILESNC[C@H]1O[C@H](O[C@H]2C[C@H](O)[C@@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H26N4O5/c13-3-8-10(18)11(19)9(16)12(21-8)20-7-2-6(17)4(14)1-5(7)15/h4-12,17-19H,1-3,13-16H2/t4-,5-,6-,7-,8+,9+,10+,11+,12-/m0/s1
InChIKeyWYDAKHOZEGJEGE-FAKAELCTSA-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 (2R,3S,4R,5R,6S)-5-amino-2-(aminomethyl)-6-[(1S,2S,4S,5S)-2,4-diamino-5-hydroxycyclohexyl]oxyoxane-3,4-diol 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
(2S,3R,4R,5S,6R)-2-(aminomethyl)-6-[(1S,2S,4S,5S)-2,4-diamino-5-hydroxycyclohexyl]oxyoxane-3,4,5-triol
CID 11587593
(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,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,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,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
4-amino-N-[5-amino-4-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide
CID 163062066
(2S,5R)-5-amino-2-(aminomethyl)-6-[(3S,4S,5S)-5-[(2R,5R)-3,5-diamino-2-[(2R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-3-yl]oxyoxane-3,4-diol
CID 70901520
5-amino-2-(aminomethyl)-6-(4,5-dihydroxyoxolan-3-yl)oxyoxane-3,4-diol
CID 53424220
(2S,3R,4S,5R,6S)-3,5-diamino-2-[(1S,2S,4R,5R)-2,4-diamino-5-[(2S,3R,4S,5R,6S)-3,5-diamino-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxy-6-(hydroxymethyl)oxan-4-ol
CID 10928740

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,6S)-5-amino-2-(aminomethyl)-6-[(1S,2S,4S,5S)-2,4-diamino-5-hydroxycyclohexyl]oxyoxane-3,4-diol?
The IUPAC name of (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) is (2R,3S,4R,5R,6S)-5-amino-2-(aminomethyl)-6-[(1S,2S,4S,5S)-2,4-diamino-5-hydroxycyclohexyl]oxyoxane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R,6S)-5-amino-2-(aminomethyl)-6-[(1S,2S,4S,5S)-2,4-diamino-5-hydroxycyclohexyl]oxyoxane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R,6S)-5-amino-2-(aminomethyl)-6-[(1S,2S,4S,5S)-2,4-diamino-5-hydroxycyclohexyl]oxyoxane-3,4-diol is NC[C@H]1O[C@H](O[C@H]2C[C@H](O)[C@@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4R,5R,6S)-5-amino-2-(aminomethyl)-6-[(1S,2S,4S,5S)-2,4-diamino-5-hydroxycyclohexyl]oxyoxane-3,4-diol?
The InChIKey is WYDAKHOZEGJEGE-FAKAELCTSA-N. The full InChI is InChI=1S/C12H26N4O5/c13-3-8-10(18)11(19)9(16)12(21-8)20-7-2-6(17)4(14)1-5(7)15/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 (2R,3S,4R,5R,6S)-5-amino-2-(aminomethyl)-6-[(1S,2S,4S,5S)-2,4-diamino-5-hydroxycyclohexyl]oxyoxane-3,4-diol?
(2R,3S,4R,5R,6S)-5-amino-2-(aminomethyl)-6-[(1S,2S,4S,5S)-2,4-diamino-5-hydroxycyclohexyl]oxyoxane-3,4-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 (2R,3S,4R,5R,6S)-5-amino-2-(aminomethyl)-6-[(1S,2S,4S,5S)-2,4-diamino-5-hydroxycyclohexyl]oxyoxane-3,4-diol is sourced from PubChem (CID 11702250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).