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

C15H32N4O4 — CID 13019101

IUPAC(1R,2R,3R,5S,6S)-3-amino-2-[(2R,3R,6S)-3-amino-6-(methylaminomethyl)oxan-2-yl]oxy-5-methoxy-6-(methylamino)cyclohexan-1-ol
SMILESCNC[C@@H]1CC[C@@H](N)[C@@H](O[C@H]2[C@H](O)[C@H](NC)[C@@H](OC)C[C@H]2N)O1
InChIInChI=1S/C15H32N4O4/c1-18-7-8-4-5-9(16)15(22-8)23-14-10(17)6-11(21-3)12(19-2)13(14)20/h8-15,18-20H,4-7,16-17H2,1-3H3/t8-,9+,10+,11-,12+,13+,14+,15+/m0/s1
InChIKeyGKYYNFPFPFRFFN-FWCUKHODSA-N
MW332.45 g/mol
LogP-1.88
Rot. Bonds6

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

(1R,2R,3R,5S,6S)-3-amino-2-[(2R,3R,6S)-3-amino-6-(methylaminomethyl)oxan-2-yl]oxy-5-methoxy-6-(methylamino)cyclohexan-1-ol (PubChem CID 13019101) has the molecular formula C15H32N4O4 and a molecular weight of 332.45 g/mol. Its IUPAC name is (1R,2R,3R,5S,6S)-3-amino-2-[(2R,3R,6S)-3-amino-6-(methylaminomethyl)oxan-2-yl]oxy-5-methoxy-6-(methylamino)cyclohexan-1-ol.

Molecular Properties

Compound Name(1R,2R,3R,5S,6S)-3-amino-2-[(2R,3R,6S)-3-amino-6-(methylaminomethyl)oxan-2-yl]oxy-5-methoxy-6-(methylamino)cyclohexan-1-ol
PubChem CID13019101
Molecular FormulaC15H32N4O4
Molecular Weight332.45 g/mol
Exact Mass332.24
IUPAC Name(1R,2R,3R,5S,6S)-3-amino-2-[(2R,3R,6S)-3-amino-6-(methylaminomethyl)oxan-2-yl]oxy-5-methoxy-6-(methylamino)cyclohexan-1-ol
SMILESCNC[C@@H]1CC[C@@H](N)[C@@H](O[C@H]2[C@H](O)[C@H](NC)[C@@H](OC)C[C@H]2N)O1
InChIInChI=1S/C15H32N4O4/c1-18-7-8-4-5-9(16)15(22-8)23-14-10(17)6-11(21-3)12(19-2)13(14)20/h8-15,18-20H,4-7,16-17H2,1-3H3/t8-,9+,10+,11-,12+,13+,14+,15+/m0/s1
InChIKeyGKYYNFPFPFRFFN-FWCUKHODSA-N
XLogP-1.88
TPSA124.02 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 5-1.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

3-amino-2-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-5-methoxy-6-(methylamino)cyclohexan-1-ol
CID 3056186
N-[(2S,3R,6S)-2-[(1R,2R,3R,4R,6S)-6-amino-2-hydroxy-4-methoxy-3-(methylamino)cyclohexyl]oxy-6-(methylaminomethyl)oxan-3-yl]-2-formamidoacetamide
CID 162851895
(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
(2S,3R,4R,5R)-2-[(1S,2R,3R,4R,6S)-4,6-diamino-3-[(2S,3S,6S)-3-amino-6-(methylaminomethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol
CID 125038178
(1R,2S,3S,4R,5S)-5-amino-4-[(2R,3R,6S)-3-amino-6-(2-aminopropyl)oxan-2-yl]oxy-2-(methylamino)cyclohexane-1,3-diol
CID 163114577
2-amino-N-[(1S,2R,3S,4R)-4-amino-3-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-hydroxy-6-methoxycyclohexyl]-N-methylacetamide
CID 101285690
N-[(1S,2R,3R,4S,6S)-4-amino-3-[(2R,3R,6S)-3-amino-6-(ethylaminomethyl)oxan-2-yl]oxy-2-hydroxy-6-methoxycyclohexyl]-2-formamido-N-methylacetamide
CID 46174030
N-[4-amino-3-[3-amino-6-(methylaminomethyl)oxan-2-yl]oxy-2,6-dihydroxycyclohexyl]-2-(aminomethylideneamino)-N-methylacetamide
CID 3059852
(1S,2S,3R,4R,6R)-6-amino-4-methoxy-3-(methylamino)cyclohexane-1,2-diol
CID 129322048
[(2R,3S,6R)-6-[(1S)-1-aminoethyl]-2-[(1S,2S,3R,4R,6R)-6-amino-2-hydroxy-4-methoxy-3-(methylamino)cyclohexyl]oxyoxan-3-yl]urea
CID 162961987
6-[4,6-diamino-3-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-2-(hydroxymethyl)-3-methyl-4-(methylamino)oxane-3,5-diol
CID 3055299
6-(aminomethyl)-2-(4,6-diamino-2-hydroxy-3-methoxycyclohexyl)oxyoxan-3-ol
CID 166506840

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,5S,6S)-3-amino-2-[(2R,3R,6S)-3-amino-6-(methylaminomethyl)oxan-2-yl]oxy-5-methoxy-6-(methylamino)cyclohexan-1-ol?
The IUPAC name of (1R,2R,3R,5S,6S)-3-amino-2-[(2R,3R,6S)-3-amino-6-(methylaminomethyl)oxan-2-yl]oxy-5-methoxy-6-(methylamino)cyclohexan-1-ol (CID 13019101) is (1R,2R,3R,5S,6S)-3-amino-2-[(2R,3R,6S)-3-amino-6-(methylaminomethyl)oxan-2-yl]oxy-5-methoxy-6-(methylamino)cyclohexan-1-ol.
What is the SMILES notation for (1R,2R,3R,5S,6S)-3-amino-2-[(2R,3R,6S)-3-amino-6-(methylaminomethyl)oxan-2-yl]oxy-5-methoxy-6-(methylamino)cyclohexan-1-ol?
The canonical SMILES for (1R,2R,3R,5S,6S)-3-amino-2-[(2R,3R,6S)-3-amino-6-(methylaminomethyl)oxan-2-yl]oxy-5-methoxy-6-(methylamino)cyclohexan-1-ol is CNC[C@@H]1CC[C@@H](N)[C@@H](O[C@H]2[C@H](O)[C@H](NC)[C@@H](OC)C[C@H]2N)O1.
What is the InChIKey of (1R,2R,3R,5S,6S)-3-amino-2-[(2R,3R,6S)-3-amino-6-(methylaminomethyl)oxan-2-yl]oxy-5-methoxy-6-(methylamino)cyclohexan-1-ol?
The InChIKey is GKYYNFPFPFRFFN-FWCUKHODSA-N. The full InChI is InChI=1S/C15H32N4O4/c1-18-7-8-4-5-9(16)15(22-8)23-14-10(17)6-11(21-3)12(19-2)13(14)20/h8-15,18-20H,4-7,16-17H2,1-3H3/t8-,9+,10+,11-,12+,13+,14+,15+/m0/s1.
What are the key properties of (1R,2R,3R,5S,6S)-3-amino-2-[(2R,3R,6S)-3-amino-6-(methylaminomethyl)oxan-2-yl]oxy-5-methoxy-6-(methylamino)cyclohexan-1-ol?
(1R,2R,3R,5S,6S)-3-amino-2-[(2R,3R,6S)-3-amino-6-(methylaminomethyl)oxan-2-yl]oxy-5-methoxy-6-(methylamino)cyclohexan-1-ol has a molecular weight of 332.45 g/mol, XLogP of -1.88, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,5S,6S)-3-amino-2-[(2R,3R,6S)-3-amino-6-(methylaminomethyl)oxan-2-yl]oxy-5-methoxy-6-(methylamino)cyclohexan-1-ol is sourced from PubChem (CID 13019101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).