(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

C15H32N4O4 — CID 163114577

IUPAC(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
SMILESCN[C@@H]1[C@H](O)[C@H](O[C@H]2O[C@H](CC(C)N)CC[C@H]2N)[C@@H](N)C[C@H]1O
InChIInChI=1S/C15H32N4O4/c1-7(16)5-8-3-4-9(17)15(22-8)23-14-10(18)6-11(20)12(19-2)13(14)21/h7-15,19-21H,3-6,16-18H2,1-2H3/t7?,8-,9+,10-,11+,12-,13-,14+,15+/m0/s1
InChIKeyVSIDXVLUHILXOE-SNBQKKDOSA-N
MW332.45 g/mol
LogP-2.02
Rot. Bonds5

About (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

(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 (PubChem CID 163114577) has the molecular formula C15H32N4O4 and a molecular weight of 332.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163114577
Molecular FormulaC15H32N4O4
Molecular Weight332.45 g/mol
Exact Mass332.24
IUPAC Name(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
SMILESCN[C@@H]1[C@H](O)[C@H](O[C@H]2O[C@H](CC(C)N)CC[C@H]2N)[C@@H](N)C[C@H]1O
InChIInChI=1S/C15H32N4O4/c1-7(16)5-8-3-4-9(17)15(22-8)23-14-10(18)6-11(20)12(19-2)13(14)21/h7-15,19-21H,3-6,16-18H2,1-2H3/t7?,8-,9+,10-,11+,12-,13-,14+,15+/m0/s1
InChIKeyVSIDXVLUHILXOE-SNBQKKDOSA-N
XLogP-2.02
TPSA149.01 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.45
LogP ≤ 5-2.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (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 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
(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
(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
2-[4,6-diamino-3-[3-amino-6-(1-aminoethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-4-(methylamino)oxane-3,5-diol
CID 3050355
(2R,3S,4R,5R)-2-[(1S,2R,4S,6R)-4,6-diamino-3-[(2R,3S)-3-amino-6-[1-(methylamino)ethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-4-(methylamino)oxane-3,5-diol
CID 73348346
(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
N-[4-amino-3-[3-amino-6-(methylaminomethyl)oxan-2-yl]oxy-2,6-dihydroxycyclohexyl]-2-(aminomethylideneamino)-N-methylacetamide
CID 3059852
(2S,3S,4S,5S)-2-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3S,6R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol
CID 12799065
(2R,3R,4R,5R)-2-[(1R,2S,3S,4S,6R)-4-amino-3-[(2S,3S,6S)-3-amino-6-[(1S)-1-aminoethyl]oxan-2-yl]oxy-2,6-dihydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol
CID 163088705
(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
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,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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN[C@@H]1[C@H](O)[C@H](O[C@H]2O[C@H](CC(C)N)CC[C@H]2N)[C@@H](N)C[C@H]1O.
What is the InChIKey of (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?
The InChIKey is VSIDXVLUHILXOE-SNBQKKDOSA-N. The full InChI is InChI=1S/C15H32N4O4/c1-7(16)5-8-3-4-9(17)15(22-8)23-14-10(18)6-11(20)12(19-2)13(14)21/h7-15,19-21H,3-6,16-18H2,1-2H3/t7?,8-,9+,10-,11+,12-,13-,14+,15+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 332.45 g/mol, XLogP of -2.02, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163114577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).