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

C14H28N4O5 — CID 163004399

IUPAC6-amino-5-[[3-amino-6-[(1S)-1-aminoethyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-(methylamino)cyclohexane-1,2,4-triol
SMILESCNC1C(O)C(O)C(N)C(OC2OC([C@H](C)N)=CCC2N)C1O
InChIInChI=1S/C14H28N4O5/c1-5(15)7-4-3-6(16)14(22-7)23-13-8(17)10(19)11(20)9(18-2)12(13)21/h4-6,8-14,18-21H,3,15-17H2,1-2H3/t5-,6?,8?,9?,10?,11?,12?,13?,14?/m0/s1
InChIKeyXYMQMTNLCXERSU-GPZDUUBYSA-N
MW332.40 g/mol
LogP-3.31
Rot. Bonds4

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

6-amino-5-[[3-amino-6-[(1S)-1-aminoethyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-(methylamino)cyclohexane-1,2,4-triol (PubChem CID 163004399) has the molecular formula C14H28N4O5 and a molecular weight of 332.40 g/mol. Its IUPAC name is 6-amino-5-[[3-amino-6-[(1S)-1-aminoethyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-(methylamino)cyclohexane-1,2,4-triol.

Molecular Properties

Compound Name6-amino-5-[[3-amino-6-[(1S)-1-aminoethyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-(methylamino)cyclohexane-1,2,4-triol
PubChem CID163004399
Molecular FormulaC14H28N4O5
Molecular Weight332.40 g/mol
Exact Mass332.21
IUPAC Name6-amino-5-[[3-amino-6-[(1S)-1-aminoethyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-(methylamino)cyclohexane-1,2,4-triol
SMILESCNC1C(O)C(O)C(N)C(OC2OC([C@H](C)N)=CCC2N)C1O
InChIInChI=1S/C14H28N4O5/c1-5(15)7-4-3-6(16)14(22-7)23-13-8(17)10(19)11(20)9(18-2)12(13)21/h4-6,8-14,18-21H,3,15-17H2,1-2H3/t5-,6?,8?,9?,10?,11?,12?,13?,14?/m0/s1
InChIKeyXYMQMTNLCXERSU-GPZDUUBYSA-N
XLogP-3.31
TPSA169.24 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.40
LogP ≤ 5-3.31
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[[3-amino-6-[(1S)-1-aminoethyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-(methylamino)cyclohexane-1,2,4-triol?
The IUPAC name of 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) is 6-amino-5-[[3-amino-6-[(1S)-1-aminoethyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-(methylamino)cyclohexane-1,2,4-triol.
What is the SMILES notation for 6-amino-5-[[3-amino-6-[(1S)-1-aminoethyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-(methylamino)cyclohexane-1,2,4-triol?
The canonical SMILES for 6-amino-5-[[3-amino-6-[(1S)-1-aminoethyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-(methylamino)cyclohexane-1,2,4-triol is CNC1C(O)C(O)C(N)C(OC2OC([C@H](C)N)=CCC2N)C1O.
What is the InChIKey of 6-amino-5-[[3-amino-6-[(1S)-1-aminoethyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-(methylamino)cyclohexane-1,2,4-triol?
The InChIKey is XYMQMTNLCXERSU-GPZDUUBYSA-N. The full InChI is InChI=1S/C14H28N4O5/c1-5(15)7-4-3-6(16)14(22-7)23-13-8(17)10(19)11(20)9(18-2)12(13)21/h4-6,8-14,18-21H,3,15-17H2,1-2H3/t5-,6?,8?,9?,10?,11?,12?,13?,14?/m0/s1.
What are the key properties of 6-amino-5-[[3-amino-6-[(1S)-1-aminoethyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-(methylamino)cyclohexane-1,2,4-triol?
6-amino-5-[[3-amino-6-[(1S)-1-aminoethyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-(methylamino)cyclohexane-1,2,4-triol has a molecular weight of 332.40 g/mol, XLogP of -3.31, 4 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[[3-amino-6-[(1S)-1-aminoethyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-(methylamino)cyclohexane-1,2,4-triol is sourced from PubChem (CID 163004399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).