(1S,2S,3R,4R,5S,6R)-2-amino-3-[(2S,3S,6R)-3-amino-6-[(1S)-1-aminoethyl]oxan-2-yl]oxy-6-methoxy-5-(methylamino)cyclohexane-1,4-diol

C15H32N4O5 — CID 10427849

IUPAC(1S,2S,3R,4R,5S,6R)-2-amino-3-[(2S,3S,6R)-3-amino-6-[(1S)-1-aminoethyl]oxan-2-yl]oxy-6-methoxy-5-(methylamino)cyclohexane-1,4-diol
SMILESCN[C@H]1[C@@H](O)[C@H](O[C@@H]2O[C@@H]([C@H](C)N)CC[C@@H]2N)[C@@H](N)[C@H](O)[C@@H]1OC
InChIInChI=1S/C15H32N4O5/c1-6(16)8-5-4-7(17)15(23-8)24-13-9(18)11(20)14(22-3)10(19-2)12(13)21/h6-15,19-21H,4-5,16-18H2,1-3H3/t6-,7-,8+,9-,10-,11-,12+,13+,14+,15-/m0/s1
InChIKeyWFMQYKIRAVMXSU-FVLIGJTQSA-N
MW348.44 g/mol
LogP-2.78
Rot. Bonds5

About (1S,2S,3R,4R,5S,6R)-2-amino-3-[(2S,3S,6R)-3-amino-6-[(1S)-1-aminoethyl]oxan-2-yl]oxy-6-methoxy-5-(methylamino)cyclohexane-1,4-diol

(1S,2S,3R,4R,5S,6R)-2-amino-3-[(2S,3S,6R)-3-amino-6-[(1S)-1-aminoethyl]oxan-2-yl]oxy-6-methoxy-5-(methylamino)cyclohexane-1,4-diol (PubChem CID 10427849) has the molecular formula C15H32N4O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is (1S,2S,3R,4R,5S,6R)-2-amino-3-[(2S,3S,6R)-3-amino-6-[(1S)-1-aminoethyl]oxan-2-yl]oxy-6-methoxy-5-(methylamino)cyclohexane-1,4-diol.

Molecular Properties

Compound Name(1S,2S,3R,4R,5S,6R)-2-amino-3-[(2S,3S,6R)-3-amino-6-[(1S)-1-aminoethyl]oxan-2-yl]oxy-6-methoxy-5-(methylamino)cyclohexane-1,4-diol
PubChem CID10427849
Molecular FormulaC15H32N4O5
Molecular Weight348.44 g/mol
Exact Mass348.24
IUPAC Name(1S,2S,3R,4R,5S,6R)-2-amino-3-[(2S,3S,6R)-3-amino-6-[(1S)-1-aminoethyl]oxan-2-yl]oxy-6-methoxy-5-(methylamino)cyclohexane-1,4-diol
SMILESCN[C@H]1[C@@H](O)[C@H](O[C@@H]2O[C@@H]([C@H](C)N)CC[C@@H]2N)[C@@H](N)[C@H](O)[C@@H]1OC
InChIInChI=1S/C15H32N4O5/c1-6(16)8-5-4-7(17)15(23-8)24-13-9(18)11(20)14(22-3)10(19-2)12(13)21/h6-15,19-21H,4-5,16-18H2,1-3H3/t6-,7-,8+,9-,10-,11-,12+,13+,14+,15-/m0/s1
InChIKeyWFMQYKIRAVMXSU-FVLIGJTQSA-N
XLogP-2.78
TPSA158.24 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.44
LogP ≤ 5-2.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze (1S,2S,3R,4R,5S,6R)-2-amino-3-[(2S,3S,6R)-3-amino-6-[(1S)-1-aminoethyl]oxan-2-yl]oxy-6-methoxy-5-(methylamino)cyclohexane-1,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4R,5S,6R)-2-amino-3-[(2S,3S,6R)-3-amino-6-[(1S)-1-aminoethyl]oxan-2-yl]oxy-6-methoxy-5-(methylamino)cyclohexane-1,4-diol?
The IUPAC name of (1S,2S,3R,4R,5S,6R)-2-amino-3-[(2S,3S,6R)-3-amino-6-[(1S)-1-aminoethyl]oxan-2-yl]oxy-6-methoxy-5-(methylamino)cyclohexane-1,4-diol (CID 10427849) is (1S,2S,3R,4R,5S,6R)-2-amino-3-[(2S,3S,6R)-3-amino-6-[(1S)-1-aminoethyl]oxan-2-yl]oxy-6-methoxy-5-(methylamino)cyclohexane-1,4-diol.
What is the SMILES notation for (1S,2S,3R,4R,5S,6R)-2-amino-3-[(2S,3S,6R)-3-amino-6-[(1S)-1-aminoethyl]oxan-2-yl]oxy-6-methoxy-5-(methylamino)cyclohexane-1,4-diol?
The canonical SMILES for (1S,2S,3R,4R,5S,6R)-2-amino-3-[(2S,3S,6R)-3-amino-6-[(1S)-1-aminoethyl]oxan-2-yl]oxy-6-methoxy-5-(methylamino)cyclohexane-1,4-diol is CN[C@H]1[C@@H](O)[C@H](O[C@@H]2O[C@@H]([C@H](C)N)CC[C@@H]2N)[C@@H](N)[C@H](O)[C@@H]1OC.
What is the InChIKey of (1S,2S,3R,4R,5S,6R)-2-amino-3-[(2S,3S,6R)-3-amino-6-[(1S)-1-aminoethyl]oxan-2-yl]oxy-6-methoxy-5-(methylamino)cyclohexane-1,4-diol?
The InChIKey is WFMQYKIRAVMXSU-FVLIGJTQSA-N. The full InChI is InChI=1S/C15H32N4O5/c1-6(16)8-5-4-7(17)15(23-8)24-13-9(18)11(20)14(22-3)10(19-2)12(13)21/h6-15,19-21H,4-5,16-18H2,1-3H3/t6-,7-,8+,9-,10-,11-,12+,13+,14+,15-/m0/s1.
What are the key properties of (1S,2S,3R,4R,5S,6R)-2-amino-3-[(2S,3S,6R)-3-amino-6-[(1S)-1-aminoethyl]oxan-2-yl]oxy-6-methoxy-5-(methylamino)cyclohexane-1,4-diol?
(1S,2S,3R,4R,5S,6R)-2-amino-3-[(2S,3S,6R)-3-amino-6-[(1S)-1-aminoethyl]oxan-2-yl]oxy-6-methoxy-5-(methylamino)cyclohexane-1,4-diol has a molecular weight of 348.44 g/mol, XLogP of -2.78, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4R,5S,6R)-2-amino-3-[(2S,3S,6R)-3-amino-6-[(1S)-1-aminoethyl]oxan-2-yl]oxy-6-methoxy-5-(methylamino)cyclohexane-1,4-diol is sourced from PubChem (CID 10427849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).