(2R,3R,4R,5R,6S)-5-[4-[(dimethylamino)methyl]triazol-1-yl]-2-(hydroxymethyl)-6-methyloxane-3,4-diol

C12H22N4O4 — CID 57326570

IUPAC(2R,3R,4R,5R,6S)-5-[4-[(dimethylamino)methyl]triazol-1-yl]-2-(hydroxymethyl)-6-methyloxane-3,4-diol
SMILESC[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1n1cc(CN(C)C)nn1
InChIInChI=1S/C12H22N4O4/c1-7-10(12(19)11(18)9(6-17)20-7)16-5-8(13-14-16)4-15(2)3/h5,7,9-12,17-19H,4,6H2,1-3H3/t7-,9+,10-,11-,12+/m0/s1
InChIKeyXZWHERXRTHEXII-KQKFNCTQSA-N
MW286.33 g/mol
LogP-1.62
Rot. Bonds4

About (2R,3R,4R,5R,6S)-5-[4-[(dimethylamino)methyl]triazol-1-yl]-2-(hydroxymethyl)-6-methyloxane-3,4-diol

(2R,3R,4R,5R,6S)-5-[4-[(dimethylamino)methyl]triazol-1-yl]-2-(hydroxymethyl)-6-methyloxane-3,4-diol (PubChem CID 57326570) has the molecular formula C12H22N4O4 and a molecular weight of 286.33 g/mol. Its IUPAC name is (2R,3R,4R,5R,6S)-5-[4-[(dimethylamino)methyl]triazol-1-yl]-2-(hydroxymethyl)-6-methyloxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5R,6S)-5-[4-[(dimethylamino)methyl]triazol-1-yl]-2-(hydroxymethyl)-6-methyloxane-3,4-diol
PubChem CID57326570
Molecular FormulaC12H22N4O4
Molecular Weight286.33 g/mol
Exact Mass286.16
IUPAC Name(2R,3R,4R,5R,6S)-5-[4-[(dimethylamino)methyl]triazol-1-yl]-2-(hydroxymethyl)-6-methyloxane-3,4-diol
SMILESC[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1n1cc(CN(C)C)nn1
InChIInChI=1S/C12H22N4O4/c1-7-10(12(19)11(18)9(6-17)20-7)16-5-8(13-14-16)4-15(2)3/h5,7,9-12,17-19H,4,6H2,1-3H3/t7-,9+,10-,11-,12+/m0/s1
InChIKeyXZWHERXRTHEXII-KQKFNCTQSA-N
XLogP-1.62
TPSA103.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 5-1.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

(3R,4S,5S,6R)-2-[4-[[bis[[1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 118051780
(2R,3R,4S,5R)-2-[4-(3-chloropropyl)triazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 25098765
(2R,3S,4S,5R)-2-(4-hexyltriazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 44590142
(2R,3S,4S,5R)-2-(4-decyltriazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 44590143
(3R,4S,6S)-2-(hydroxymethyl)-6-methylsulfanyl-4-(4-propyltriazol-1-yl)oxane-3,5-diol
CID 58940042
2-[[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]guanidine
CID 102200767
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[4-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]oxane-3,4,5-triol
CID 122394152
(2R,3R,4S,5R)-2-(4-tert-butyltriazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 25098700
3-[4-[(dimethylamino)methyl]triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
CID 73134871
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-(3-phenylpropyl)triazol-1-yl]oxane-3,4,5-triol
CID 138520938
(2R,4R,5R)-2-(hydroxymethyl)-5-methyloxolane-3,4-diol
CID 157377669
(2S,3R,4S,5R)-2-(hydroxymethyl)-5-methyloxolane-3,4-diol
CID 59795634

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R,6S)-5-[4-[(dimethylamino)methyl]triazol-1-yl]-2-(hydroxymethyl)-6-methyloxane-3,4-diol?
The IUPAC name of (2R,3R,4R,5R,6S)-5-[4-[(dimethylamino)methyl]triazol-1-yl]-2-(hydroxymethyl)-6-methyloxane-3,4-diol (CID 57326570) is (2R,3R,4R,5R,6S)-5-[4-[(dimethylamino)methyl]triazol-1-yl]-2-(hydroxymethyl)-6-methyloxane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5R,6S)-5-[4-[(dimethylamino)methyl]triazol-1-yl]-2-(hydroxymethyl)-6-methyloxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5R,6S)-5-[4-[(dimethylamino)methyl]triazol-1-yl]-2-(hydroxymethyl)-6-methyloxane-3,4-diol is C[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1n1cc(CN(C)C)nn1.
What is the InChIKey of (2R,3R,4R,5R,6S)-5-[4-[(dimethylamino)methyl]triazol-1-yl]-2-(hydroxymethyl)-6-methyloxane-3,4-diol?
The InChIKey is XZWHERXRTHEXII-KQKFNCTQSA-N. The full InChI is InChI=1S/C12H22N4O4/c1-7-10(12(19)11(18)9(6-17)20-7)16-5-8(13-14-16)4-15(2)3/h5,7,9-12,17-19H,4,6H2,1-3H3/t7-,9+,10-,11-,12+/m0/s1.
What are the key properties of (2R,3R,4R,5R,6S)-5-[4-[(dimethylamino)methyl]triazol-1-yl]-2-(hydroxymethyl)-6-methyloxane-3,4-diol?
(2R,3R,4R,5R,6S)-5-[4-[(dimethylamino)methyl]triazol-1-yl]-2-(hydroxymethyl)-6-methyloxane-3,4-diol has a molecular weight of 286.33 g/mol, XLogP of -1.62, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R,6S)-5-[4-[(dimethylamino)methyl]triazol-1-yl]-2-(hydroxymethyl)-6-methyloxane-3,4-diol is sourced from PubChem (CID 57326570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).