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

C15H30N4O5 — CID 101281157

IUPAC(1R,2R,3S,4S,5S,6R)-2-amino-3-[[3-amino-6-(1-aminoethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-6-methoxy-5-(methylamino)cyclohexane-1,4-diol
SMILESCN[C@H]1[C@H](O)[C@@H](OC2OC(C(C)N)=CCC2N)[C@H](N)[C@@H](O)[C@@H]1OC
InChIInChI=1S/C15H30N4O5/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/h5-7,9-15,19-21H,4,16-18H2,1-3H3/t6?,7?,9-,10+,11-,12+,13+,14-,15?/m1/s1
InChIKeyDCTIDBRLUYVPBC-QZEMOITDSA-N
MW346.43 g/mol
LogP-2.66
Rot. Bonds5

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

(1R,2R,3S,4S,5S,6R)-2-amino-3-[[3-amino-6-(1-aminoethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-6-methoxy-5-(methylamino)cyclohexane-1,4-diol (PubChem CID 101281157) has the molecular formula C15H30N4O5 and a molecular weight of 346.43 g/mol. Its IUPAC name is (1R,2R,3S,4S,5S,6R)-2-amino-3-[[3-amino-6-(1-aminoethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-6-methoxy-5-(methylamino)cyclohexane-1,4-diol.

Molecular Properties

Compound Name(1R,2R,3S,4S,5S,6R)-2-amino-3-[[3-amino-6-(1-aminoethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-6-methoxy-5-(methylamino)cyclohexane-1,4-diol
PubChem CID101281157
Molecular FormulaC15H30N4O5
Molecular Weight346.43 g/mol
Exact Mass346.22
IUPAC Name(1R,2R,3S,4S,5S,6R)-2-amino-3-[[3-amino-6-(1-aminoethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-6-methoxy-5-(methylamino)cyclohexane-1,4-diol
SMILESCN[C@H]1[C@H](O)[C@@H](OC2OC(C(C)N)=CCC2N)[C@H](N)[C@@H](O)[C@@H]1OC
InChIInChI=1S/C15H30N4O5/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/h5-7,9-15,19-21H,4,16-18H2,1-3H3/t6?,7?,9-,10+,11-,12+,13+,14-,15?/m1/s1
InChIKeyDCTIDBRLUYVPBC-QZEMOITDSA-N
XLogP-2.66
TPSA158.24 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.43
LogP ≤ 5-2.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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

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Launch Full Analysis

Related Compounds

6-amino-5-[[3-amino-6-[(1S)-1-aminoethyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-(methylamino)cyclohexane-1,2,4-triol
CID 163004399
(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
(2S,3S,4R,5S)-2-[(1S,2R,3S,4R,6R)-4,6-diamino-3-[[(2S,3S)-3-amino-6-[(1S)-1-aminoethyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol
CID 163001390
2-[4-amino-3-[[3-amino-6-(1-aminoethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-6-(ethylamino)-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol
CID 72822913
3,6-diamino-N-[(2S,3R)-2-[(1R,2S,3S,4S,5S,6R)-2-amino-3,6-dihydroxy-4-methoxy-5-(methylamino)cyclohexyl]oxy-6-(aminomethyl)-3,4-dihydro-2H-pyran-3-yl]hexanamide
CID 10253724
(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
(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
5-methyl-4-(methylamino)-2-[2,4,6-triamino-3-[[3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]oxyoxane-3,5-diol
CID 163047993
(2R,4S,5R)-2-[(2S,3S,6S)-5-amino-4-hydroxy-2,6-dimethoxyoxan-3-yl]oxy-6-methoxy-5-methyl-3-(methylamino)oxan-4-ol
CID 58106101
2-amino-N-[(1R,2S,3S,4S,5R,6R)-4-amino-3-[(2S,3S,6R)-3-amino-6-[(1S)-1-aminoethyl]oxan-2-yl]oxy-2,5-dihydroxy-6-methoxycyclohexyl]-N-methylacetamide
CID 162899434
2-amino-N-[(1S,2R,3R,4S,5S,6R)-4-amino-3-[(2R,3R,6S)-3-amino-6-[(1R)-1-aminoethyl]oxan-2-yl]oxy-2,5-dihydroxy-6-methoxycyclohexyl]-N-methylacetamide
CID 12902785
(2S)-4-amino-1-[(1R,2S,3S,4R,5S)-1,5-diamino-4-[[(2S,3R)-3-amino-6-(1,5-diaminopentyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutan-1-one
CID 146459198

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4S,5S,6R)-2-amino-3-[[3-amino-6-(1-aminoethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-6-methoxy-5-(methylamino)cyclohexane-1,4-diol?
The IUPAC name of (1R,2R,3S,4S,5S,6R)-2-amino-3-[[3-amino-6-(1-aminoethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-6-methoxy-5-(methylamino)cyclohexane-1,4-diol (CID 101281157) is (1R,2R,3S,4S,5S,6R)-2-amino-3-[[3-amino-6-(1-aminoethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-6-methoxy-5-(methylamino)cyclohexane-1,4-diol.
What is the SMILES notation for (1R,2R,3S,4S,5S,6R)-2-amino-3-[[3-amino-6-(1-aminoethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-6-methoxy-5-(methylamino)cyclohexane-1,4-diol?
The canonical SMILES for (1R,2R,3S,4S,5S,6R)-2-amino-3-[[3-amino-6-(1-aminoethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-6-methoxy-5-(methylamino)cyclohexane-1,4-diol is CN[C@H]1[C@H](O)[C@@H](OC2OC(C(C)N)=CCC2N)[C@H](N)[C@@H](O)[C@@H]1OC.
What is the InChIKey of (1R,2R,3S,4S,5S,6R)-2-amino-3-[[3-amino-6-(1-aminoethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-6-methoxy-5-(methylamino)cyclohexane-1,4-diol?
The InChIKey is DCTIDBRLUYVPBC-QZEMOITDSA-N. The full InChI is InChI=1S/C15H30N4O5/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/h5-7,9-15,19-21H,4,16-18H2,1-3H3/t6?,7?,9-,10+,11-,12+,13+,14-,15?/m1/s1.
What are the key properties of (1R,2R,3S,4S,5S,6R)-2-amino-3-[[3-amino-6-(1-aminoethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-6-methoxy-5-(methylamino)cyclohexane-1,4-diol?
(1R,2R,3S,4S,5S,6R)-2-amino-3-[[3-amino-6-(1-aminoethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-6-methoxy-5-(methylamino)cyclohexane-1,4-diol has a molecular weight of 346.43 g/mol, XLogP of -2.66, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4S,5S,6R)-2-amino-3-[[3-amino-6-(1-aminoethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-6-methoxy-5-(methylamino)cyclohexane-1,4-diol is sourced from PubChem (CID 101281157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).