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

C15H32N4O4 — CID 162879962

IUPAC(1S,2S,3R,5S,6S)-3-amino-2-[(2R,3R,6R)-3-amino-6-[(1S)-1-aminoethyl]oxan-2-yl]oxy-5-methoxy-6-(methylamino)cyclohexan-1-ol
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[C@@H]1OC
InChIInChI=1S/C15H32N4O4/c1-7(16)10-5-4-8(17)15(22-10)23-14-9(18)6-11(21-3)12(19-2)13(14)20/h7-15,19-20H,4-6,16-18H2,1-3H3/t7-,8+,9+,10+,11-,12+,13-,14-,15+/m0/s1
InChIKeyYGRYQFMCQIZSDG-BOXDVVJRSA-N
MW332.45 g/mol
LogP-1.75
Rot. Bonds5

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

(1S,2S,3R,5S,6S)-3-amino-2-[(2R,3R,6R)-3-amino-6-[(1S)-1-aminoethyl]oxan-2-yl]oxy-5-methoxy-6-(methylamino)cyclohexan-1-ol (PubChem CID 162879962) has the molecular formula C15H32N4O4 and a molecular weight of 332.45 g/mol. Its IUPAC name is (1S,2S,3R,5S,6S)-3-amino-2-[(2R,3R,6R)-3-amino-6-[(1S)-1-aminoethyl]oxan-2-yl]oxy-5-methoxy-6-(methylamino)cyclohexan-1-ol.

Molecular Properties

Compound Name(1S,2S,3R,5S,6S)-3-amino-2-[(2R,3R,6R)-3-amino-6-[(1S)-1-aminoethyl]oxan-2-yl]oxy-5-methoxy-6-(methylamino)cyclohexan-1-ol
PubChem CID162879962
Molecular FormulaC15H32N4O4
Molecular Weight332.45 g/mol
Exact Mass332.24
IUPAC Name(1S,2S,3R,5S,6S)-3-amino-2-[(2R,3R,6R)-3-amino-6-[(1S)-1-aminoethyl]oxan-2-yl]oxy-5-methoxy-6-(methylamino)cyclohexan-1-ol
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[C@@H]1OC
InChIInChI=1S/C15H32N4O4/c1-7(16)10-5-4-8(17)15(22-10)23-14-9(18)6-11(21-3)12(19-2)13(14)20/h7-15,19-20H,4-6,16-18H2,1-3H3/t7-,8+,9+,10+,11-,12+,13-,14-,15+/m0/s1
InChIKeyYGRYQFMCQIZSDG-BOXDVVJRSA-N
XLogP-1.75
TPSA138.01 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 5-1.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,5S,6S)-3-amino-2-[(2R,3R,6R)-3-amino-6-[(1S)-1-aminoethyl]oxan-2-yl]oxy-5-methoxy-6-(methylamino)cyclohexan-1-ol?
The IUPAC name of (1S,2S,3R,5S,6S)-3-amino-2-[(2R,3R,6R)-3-amino-6-[(1S)-1-aminoethyl]oxan-2-yl]oxy-5-methoxy-6-(methylamino)cyclohexan-1-ol (CID 162879962) is (1S,2S,3R,5S,6S)-3-amino-2-[(2R,3R,6R)-3-amino-6-[(1S)-1-aminoethyl]oxan-2-yl]oxy-5-methoxy-6-(methylamino)cyclohexan-1-ol.
What is the SMILES notation for (1S,2S,3R,5S,6S)-3-amino-2-[(2R,3R,6R)-3-amino-6-[(1S)-1-aminoethyl]oxan-2-yl]oxy-5-methoxy-6-(methylamino)cyclohexan-1-ol?
The canonical SMILES for (1S,2S,3R,5S,6S)-3-amino-2-[(2R,3R,6R)-3-amino-6-[(1S)-1-aminoethyl]oxan-2-yl]oxy-5-methoxy-6-(methylamino)cyclohexan-1-ol 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[C@@H]1OC.
What is the InChIKey of (1S,2S,3R,5S,6S)-3-amino-2-[(2R,3R,6R)-3-amino-6-[(1S)-1-aminoethyl]oxan-2-yl]oxy-5-methoxy-6-(methylamino)cyclohexan-1-ol?
The InChIKey is YGRYQFMCQIZSDG-BOXDVVJRSA-N. The full InChI is InChI=1S/C15H32N4O4/c1-7(16)10-5-4-8(17)15(22-10)23-14-9(18)6-11(21-3)12(19-2)13(14)20/h7-15,19-20H,4-6,16-18H2,1-3H3/t7-,8+,9+,10+,11-,12+,13-,14-,15+/m0/s1.
What are the key properties of (1S,2S,3R,5S,6S)-3-amino-2-[(2R,3R,6R)-3-amino-6-[(1S)-1-aminoethyl]oxan-2-yl]oxy-5-methoxy-6-(methylamino)cyclohexan-1-ol?
(1S,2S,3R,5S,6S)-3-amino-2-[(2R,3R,6R)-3-amino-6-[(1S)-1-aminoethyl]oxan-2-yl]oxy-5-methoxy-6-(methylamino)cyclohexan-1-ol has a molecular weight of 332.45 g/mol, XLogP of -1.75, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,5S,6S)-3-amino-2-[(2R,3R,6R)-3-amino-6-[(1S)-1-aminoethyl]oxan-2-yl]oxy-5-methoxy-6-(methylamino)cyclohexan-1-ol is sourced from PubChem (CID 162879962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).