(3S,6R)-2-(hydroxymethyl)-6-[4-[(2R,3S)-3-hydroxypyrrolidin-2-yl]triazol-1-yl]oxane-3,4,5-triol

C12H20N4O6 — CID 134848133

IUPAC(3S,6R)-2-(hydroxymethyl)-6-[4-[(2R,3S)-3-hydroxypyrrolidin-2-yl]triazol-1-yl]oxane-3,4,5-triol
SMILESOCC1O[C@@H](n2cc([C@H]3NCC[C@@H]3O)nn2)C(O)C(O)[C@@H]1O
InChIInChI=1S/C12H20N4O6/c17-4-7-9(19)10(20)11(21)12(22-7)16-3-5(14-15-16)8-6(18)1-2-13-8/h3,6-13,17-21H,1-2,4H2/t6-,7?,8+,9+,10?,11?,12+/m0/s1
InChIKeyNNSXSDMHBJTFET-BYSHUSPBSA-N
MW316.31 g/mol
LogP-3.35
Rot. Bonds3

About (3S,6R)-2-(hydroxymethyl)-6-[4-[(2R,3S)-3-hydroxypyrrolidin-2-yl]triazol-1-yl]oxane-3,4,5-triol

(3S,6R)-2-(hydroxymethyl)-6-[4-[(2R,3S)-3-hydroxypyrrolidin-2-yl]triazol-1-yl]oxane-3,4,5-triol (PubChem CID 134848133) has the molecular formula C12H20N4O6 and a molecular weight of 316.31 g/mol. Its IUPAC name is (3S,6R)-2-(hydroxymethyl)-6-[4-[(2R,3S)-3-hydroxypyrrolidin-2-yl]triazol-1-yl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(3S,6R)-2-(hydroxymethyl)-6-[4-[(2R,3S)-3-hydroxypyrrolidin-2-yl]triazol-1-yl]oxane-3,4,5-triol
PubChem CID134848133
Molecular FormulaC12H20N4O6
Molecular Weight316.31 g/mol
Exact Mass316.14
IUPAC Name(3S,6R)-2-(hydroxymethyl)-6-[4-[(2R,3S)-3-hydroxypyrrolidin-2-yl]triazol-1-yl]oxane-3,4,5-triol
SMILESOCC1O[C@@H](n2cc([C@H]3NCC[C@@H]3O)nn2)C(O)C(O)[C@@H]1O
InChIInChI=1S/C12H20N4O6/c17-4-7-9(19)10(20)11(21)12(22-7)16-3-5(14-15-16)8-6(18)1-2-13-8/h3,6-13,17-21H,1-2,4H2/t6-,7?,8+,9+,10?,11?,12+/m0/s1
InChIKeyNNSXSDMHBJTFET-BYSHUSPBSA-N
XLogP-3.35
TPSA153.12 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.31
LogP ≤ 5-3.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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Related Compounds

(2S,5S)-2-[(2S,5R)-2-[(3R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[4-[(2R,3S)-3-hydroxypyrrolidin-2-yl]triazol-1-yl]oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 134848132
(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,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(4-phenyltriazol-1-yl)oxane-3,4,5-triol
CID 11565773
(2R,3R,4S,5S,6R)-2-[4-[amino-bis[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 134519798
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[4-[3-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenyl]triazol-1-yl]oxane-3,4,5-triol
CID 86731886
1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazole-4-carboxylate
CID 91934062
(2R,3R,4S,5S,6R)-2-[4-(4-bromophenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 46919202
(3S,5S,6R)-2-(hydroxymethyl)-6-[4-(3,4,5-trihydroxyphenyl)triazol-1-yl]oxane-3,4,5-triol
CID 136960658
(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,6R)-2-[4-(4-aminophenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 46886017
(2R,3S,4R,6R,7R)-7-(4-cyclohexyltriazol-1-yl)-2-(hydroxymethyl)oxepane-3,4,6-triol
CID 16732539
(2S,3S,4S,5S,6R)-2-[4-[4-[1-[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenyl]triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 155075595

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-2-(hydroxymethyl)-6-[4-[(2R,3S)-3-hydroxypyrrolidin-2-yl]triazol-1-yl]oxane-3,4,5-triol?
The IUPAC name of (3S,6R)-2-(hydroxymethyl)-6-[4-[(2R,3S)-3-hydroxypyrrolidin-2-yl]triazol-1-yl]oxane-3,4,5-triol (CID 134848133) is (3S,6R)-2-(hydroxymethyl)-6-[4-[(2R,3S)-3-hydroxypyrrolidin-2-yl]triazol-1-yl]oxane-3,4,5-triol.
What is the SMILES notation for (3S,6R)-2-(hydroxymethyl)-6-[4-[(2R,3S)-3-hydroxypyrrolidin-2-yl]triazol-1-yl]oxane-3,4,5-triol?
The canonical SMILES for (3S,6R)-2-(hydroxymethyl)-6-[4-[(2R,3S)-3-hydroxypyrrolidin-2-yl]triazol-1-yl]oxane-3,4,5-triol is OCC1O[C@@H](n2cc([C@H]3NCC[C@@H]3O)nn2)C(O)C(O)[C@@H]1O.
What is the InChIKey of (3S,6R)-2-(hydroxymethyl)-6-[4-[(2R,3S)-3-hydroxypyrrolidin-2-yl]triazol-1-yl]oxane-3,4,5-triol?
The InChIKey is NNSXSDMHBJTFET-BYSHUSPBSA-N. The full InChI is InChI=1S/C12H20N4O6/c17-4-7-9(19)10(20)11(21)12(22-7)16-3-5(14-15-16)8-6(18)1-2-13-8/h3,6-13,17-21H,1-2,4H2/t6-,7?,8+,9+,10?,11?,12+/m0/s1.
What are the key properties of (3S,6R)-2-(hydroxymethyl)-6-[4-[(2R,3S)-3-hydroxypyrrolidin-2-yl]triazol-1-yl]oxane-3,4,5-triol?
(3S,6R)-2-(hydroxymethyl)-6-[4-[(2R,3S)-3-hydroxypyrrolidin-2-yl]triazol-1-yl]oxane-3,4,5-triol has a molecular weight of 316.31 g/mol, XLogP of -3.35, 3 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-2-(hydroxymethyl)-6-[4-[(2R,3S)-3-hydroxypyrrolidin-2-yl]triazol-1-yl]oxane-3,4,5-triol is sourced from PubChem (CID 134848133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).