(2R,3R)-3-[(2S,3S,4S,5S,6S)-6-[[1-[3-(2,2-dimethylpropanoyloxy)propyl]triazol-4-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]-2,3-dihydroxypropanoic acid

C19H31N3O11 — CID 56957947

IUPAC(2R,3R)-3-[(2S,3S,4S,5S,6S)-6-[[1-[3-(2,2-dimethylpropanoyloxy)propyl]triazol-4-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]-2,3-dihydroxypropanoic acid
SMILESCC(C)(C)C(=O)OCCCn1cc(CO[C@H]2O[C@H]([C@H](O)[C@@H](O)C(=O)O)[C@@H](O)[C@H](O)[C@@H]2O)nn1
InChIInChI=1S/C19H31N3O11/c1-19(2,3)18(30)31-6-4-5-22-7-9(20-21-22)8-32-17-14(27)10(23)11(24)15(33-17)12(25)13(26)16(28)29/h7,10-15,17,23-27H,4-6,8H2,1-3H3,(H,28,29)/t10-,11-,12+,13+,14-,15-,17-/m0/s1
InChIKeyMIICBVPKZJBHLA-ONNKGCPTSA-N
MW477.47 g/mol
LogP-2.61
Rot. Bonds10

About (2R,3R)-3-[(2S,3S,4S,5S,6S)-6-[[1-[3-(2,2-dimethylpropanoyloxy)propyl]triazol-4-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]-2,3-dihydroxypropanoic acid

(2R,3R)-3-[(2S,3S,4S,5S,6S)-6-[[1-[3-(2,2-dimethylpropanoyloxy)propyl]triazol-4-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]-2,3-dihydroxypropanoic acid (PubChem CID 56957947) has the molecular formula C19H31N3O11 and a molecular weight of 477.47 g/mol. Its IUPAC name is (2R,3R)-3-[(2S,3S,4S,5S,6S)-6-[[1-[3-(2,2-dimethylpropanoyloxy)propyl]triazol-4-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]-2,3-dihydroxypropanoic acid.

Molecular Properties

Compound Name(2R,3R)-3-[(2S,3S,4S,5S,6S)-6-[[1-[3-(2,2-dimethylpropanoyloxy)propyl]triazol-4-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]-2,3-dihydroxypropanoic acid
PubChem CID56957947
Molecular FormulaC19H31N3O11
Molecular Weight477.47 g/mol
Exact Mass477.20
IUPAC Name(2R,3R)-3-[(2S,3S,4S,5S,6S)-6-[[1-[3-(2,2-dimethylpropanoyloxy)propyl]triazol-4-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]-2,3-dihydroxypropanoic acid
SMILESCC(C)(C)C(=O)OCCCn1cc(CO[C@H]2O[C@H]([C@H](O)[C@@H](O)C(=O)O)[C@@H](O)[C@H](O)[C@@H]2O)nn1
InChIInChI=1S/C19H31N3O11/c1-19(2,3)18(30)31-6-4-5-22-7-9(20-21-22)8-32-17-14(27)10(23)11(24)15(33-17)12(25)13(26)16(28)29/h7,10-15,17,23-27H,4-6,8H2,1-3H3,(H,28,29)/t10-,11-,12+,13+,14-,15-,17-/m0/s1
InChIKeyMIICBVPKZJBHLA-ONNKGCPTSA-N
XLogP-2.61
TPSA213.92 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500477.47
LogP ≤ 5-2.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,4S,5R,6S)-2-[(1-octadecyltriazol-4-yl)methoxy]-6-[[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1-octadecyltriazol-4-yl)methoxy]oxan-2-yl]methyldisulfanyl]methyl]oxane-3,4,5-triol
CID 102266803
(2R,3S,4R,5R,6R)-5-amino-2-(hydroxymethyl)-6-[(1-tetradecyltriazol-4-yl)methoxy]oxane-3,4-diol
CID 53466618
N-[(2S,3R,4R,5S,6R)-2-[2-[4-[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 71467188
N-hydroxy-N-[[1-[3-[[5,11,17,23-tetratert-butyl-26,27,28-tris[3-[4-[[hydroxy-[6-[4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]hexanoyl]amino]methyl]triazol-1-yl]propoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]propyl]triazol-4-yl]methyl]-6-[4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]hexanamide
CID 155564850
[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris[9-[4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]nonanoyloxy]oxan-2-yl]methyl 9-[4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]nonanoate
CID 102393082
(2R,3R,4S,5R,6R)-2-[[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]methyl]-6-[(1-tetradecyltriazol-4-yl)methoxy]oxane-3,4,5-triol
CID 53467062
(2S,3R,4S,5S,6R)-2-[[1-(2-butyloctyl)triazol-4-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 102450681
(2S,3S,4S,5S,6R)-2-[(2R,3S,4S,5S,6R)-2-[2-[4-[[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]triazol-1-yl]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59053329
(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-acetamido-6-[4-[[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]triazol-1-yl]hexanoyl]amino]acetyl]amino]-6-[4-[[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]triazol-1-yl]hexanoyl]amino]acetyl]amino]-6-aminohexanamide
CID 156595594
3,5-bis[[1-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]triazol-4-yl]methoxy]benzoic acid
CID 126705392
3-[4-[[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]triazol-1-yl]propyl prop-2-enoate
CID 102591989
2-(hydroxymethyl)-6-methoxy-4,5-bis[(1-octyltriazol-4-yl)methoxy]oxan-3-ol
CID 71588093

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-[(2S,3S,4S,5S,6S)-6-[[1-[3-(2,2-dimethylpropanoyloxy)propyl]triazol-4-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]-2,3-dihydroxypropanoic acid?
The IUPAC name of (2R,3R)-3-[(2S,3S,4S,5S,6S)-6-[[1-[3-(2,2-dimethylpropanoyloxy)propyl]triazol-4-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]-2,3-dihydroxypropanoic acid (CID 56957947) is (2R,3R)-3-[(2S,3S,4S,5S,6S)-6-[[1-[3-(2,2-dimethylpropanoyloxy)propyl]triazol-4-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]-2,3-dihydroxypropanoic acid.
What is the SMILES notation for (2R,3R)-3-[(2S,3S,4S,5S,6S)-6-[[1-[3-(2,2-dimethylpropanoyloxy)propyl]triazol-4-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]-2,3-dihydroxypropanoic acid?
The canonical SMILES for (2R,3R)-3-[(2S,3S,4S,5S,6S)-6-[[1-[3-(2,2-dimethylpropanoyloxy)propyl]triazol-4-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]-2,3-dihydroxypropanoic acid is CC(C)(C)C(=O)OCCCn1cc(CO[C@H]2O[C@H]([C@H](O)[C@@H](O)C(=O)O)[C@@H](O)[C@H](O)[C@@H]2O)nn1.
What is the InChIKey of (2R,3R)-3-[(2S,3S,4S,5S,6S)-6-[[1-[3-(2,2-dimethylpropanoyloxy)propyl]triazol-4-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]-2,3-dihydroxypropanoic acid?
The InChIKey is MIICBVPKZJBHLA-ONNKGCPTSA-N. The full InChI is InChI=1S/C19H31N3O11/c1-19(2,3)18(30)31-6-4-5-22-7-9(20-21-22)8-32-17-14(27)10(23)11(24)15(33-17)12(25)13(26)16(28)29/h7,10-15,17,23-27H,4-6,8H2,1-3H3,(H,28,29)/t10-,11-,12+,13+,14-,15-,17-/m0/s1.
What are the key properties of (2R,3R)-3-[(2S,3S,4S,5S,6S)-6-[[1-[3-(2,2-dimethylpropanoyloxy)propyl]triazol-4-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]-2,3-dihydroxypropanoic acid?
(2R,3R)-3-[(2S,3S,4S,5S,6S)-6-[[1-[3-(2,2-dimethylpropanoyloxy)propyl]triazol-4-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]-2,3-dihydroxypropanoic acid has a molecular weight of 477.47 g/mol, XLogP of -2.61, 10 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-[(2S,3S,4S,5S,6S)-6-[[1-[3-(2,2-dimethylpropanoyloxy)propyl]triazol-4-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]-2,3-dihydroxypropanoic acid is sourced from PubChem (CID 56957947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).