(2S,5S)-2-[(2R,5R)-2-[4-[[(2S,3S,4R)-3,4-dihydroxypyrrolidin-2-yl]methyl]triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C19H32N4O12 — CID 134861606

IUPAC(2S,5S)-2-[(2R,5R)-2-[4-[[(2S,3S,4R)-3,4-dihydroxypyrrolidin-2-yl]methyl]triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOCC1O[C@@H](OC2C(O)[C@H](n3cc(C[C@@H]4NC[C@@H](O)[C@H]4O)nn3)OC(CO)[C@H]2O)C(O)C(O)[C@@H]1O
InChIInChI=1S/C19H32N4O12/c24-4-9-12(28)14(30)15(31)19(34-9)35-17-13(29)10(5-25)33-18(16(17)32)23-3-6(21-22-23)1-7-11(27)8(26)2-20-7/h3,7-20,24-32H,1-2,4-5H2/t7-,8+,9?,10?,11-,12+,13+,14?,15?,16?,17?,18+,19-/m0/s1
InChIKeyXZHJFLOCXDKJSN-WKUORHSQSA-N
MW508.48 g/mol
LogP-6.69
Rot. Bonds7

About (2S,5S)-2-[(2R,5R)-2-[4-[[(2S,3S,4R)-3,4-dihydroxypyrrolidin-2-yl]methyl]triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,5S)-2-[(2R,5R)-2-[4-[[(2S,3S,4R)-3,4-dihydroxypyrrolidin-2-yl]methyl]triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 134861606) has the molecular formula C19H32N4O12 and a molecular weight of 508.48 g/mol. Its IUPAC name is (2S,5S)-2-[(2R,5R)-2-[4-[[(2S,3S,4R)-3,4-dihydroxypyrrolidin-2-yl]methyl]triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,5S)-2-[(2R,5R)-2-[4-[[(2S,3S,4R)-3,4-dihydroxypyrrolidin-2-yl]methyl]triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID134861606
Molecular FormulaC19H32N4O12
Molecular Weight508.48 g/mol
Exact Mass508.20
IUPAC Name(2S,5S)-2-[(2R,5R)-2-[4-[[(2S,3S,4R)-3,4-dihydroxypyrrolidin-2-yl]methyl]triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOCC1O[C@@H](OC2C(O)[C@H](n3cc(C[C@@H]4NC[C@@H](O)[C@H]4O)nn3)OC(CO)[C@H]2O)C(O)C(O)[C@@H]1O
InChIInChI=1S/C19H32N4O12/c24-4-9-12(28)14(30)15(31)19(34-9)35-17-13(29)10(5-25)33-18(16(17)32)23-3-6(21-22-23)1-7-11(27)8(26)2-20-7/h3,7-20,24-32H,1-2,4-5H2/t7-,8+,9?,10?,11-,12+,13+,14?,15?,16?,17?,18+,19-/m0/s1
InChIKeyXZHJFLOCXDKJSN-WKUORHSQSA-N
XLogP-6.69
TPSA252.50 Ų
H-Bond Donors10
H-Bond Acceptors16
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500508.48
LogP ≤ 5-6.69
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1016

Analyze (2S,5S)-2-[(2R,5R)-2-[4-[[(2S,3S,4R)-3,4-dihydroxypyrrolidin-2-yl]methyl]triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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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
(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
(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5S,6S)-6-[4-[[2-amino-3-[[1-[(2S,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]triazol-4-yl]methoxy]-2-[[1-[(2S,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]triazol-4-yl]methoxymethyl]propoxy]methyl]triazol-1-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 86277909
(2S,3R,4S,5S,6S)-2-[(2S,3R,4R,5S)-4,5-dihydroxy-2-(hydroxymethyl)piperidin-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 94029804
(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[4-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-1-yl]-2-[[4-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-1-yl]methyl]oxan-3-yl]oxy-4,5-dihydroxy-2-[[4-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-1-yl]methyl]oxan-3-yl]oxy-6-[[4-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-1-yl]methyl]oxane-3,4,5-triol
CID 23727128
(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
(2S,3R,4S,5S,6R)-2-[(2R,4R,5R,6S)-4,5-dihydroxy-6-[4-hydroxy-2-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10004261
(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-[(2R,3R,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59699542
2-[[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]guanidine
CID 102200767
(3S,6R)-2-(hydroxymethyl)-6-[4-[(2R,3S)-3-hydroxypyrrolidin-2-yl]triazol-1-yl]oxane-3,4,5-triol
CID 134848133
(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[4-[2-[2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethoxy]ethoxymethyl]triazol-1-yl]-2-[[4-[2-[2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethoxy]ethoxymethyl]triazol-1-yl]methyl]oxan-3-yl]oxy-6-[[4-[2-[2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethoxy]ethoxymethyl]triazol-1-yl]methyl]oxane-3,4,5-triol
CID 53254177
(2R,3R,4S,5R,6R)-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 154452066

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2-[(2R,5R)-2-[4-[[(2S,3S,4R)-3,4-dihydroxypyrrolidin-2-yl]methyl]triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,5S)-2-[(2R,5R)-2-[4-[[(2S,3S,4R)-3,4-dihydroxypyrrolidin-2-yl]methyl]triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 134861606) is (2S,5S)-2-[(2R,5R)-2-[4-[[(2S,3S,4R)-3,4-dihydroxypyrrolidin-2-yl]methyl]triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,5S)-2-[(2R,5R)-2-[4-[[(2S,3S,4R)-3,4-dihydroxypyrrolidin-2-yl]methyl]triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,5S)-2-[(2R,5R)-2-[4-[[(2S,3S,4R)-3,4-dihydroxypyrrolidin-2-yl]methyl]triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is OCC1O[C@@H](OC2C(O)[C@H](n3cc(C[C@@H]4NC[C@@H](O)[C@H]4O)nn3)OC(CO)[C@H]2O)C(O)C(O)[C@@H]1O.
What is the InChIKey of (2S,5S)-2-[(2R,5R)-2-[4-[[(2S,3S,4R)-3,4-dihydroxypyrrolidin-2-yl]methyl]triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is XZHJFLOCXDKJSN-WKUORHSQSA-N. The full InChI is InChI=1S/C19H32N4O12/c24-4-9-12(28)14(30)15(31)19(34-9)35-17-13(29)10(5-25)33-18(16(17)32)23-3-6(21-22-23)1-7-11(27)8(26)2-20-7/h3,7-20,24-32H,1-2,4-5H2/t7-,8+,9?,10?,11-,12+,13+,14?,15?,16?,17?,18+,19-/m0/s1.
What are the key properties of (2S,5S)-2-[(2R,5R)-2-[4-[[(2S,3S,4R)-3,4-dihydroxypyrrolidin-2-yl]methyl]triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,5S)-2-[(2R,5R)-2-[4-[[(2S,3S,4R)-3,4-dihydroxypyrrolidin-2-yl]methyl]triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 508.48 g/mol, XLogP of -6.69, 7 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-2-[(2R,5R)-2-[4-[[(2S,3S,4R)-3,4-dihydroxypyrrolidin-2-yl]methyl]triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 134861606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).