[(2S,3S,4S,5R)-5-hydroxy-3,4-bis(pyridine-3-carbonyloxy)-5-(pyridine-3-carbonyloxymethyl)oxolan-2-yl]methyl pyridine-3-carboxylate

C30H24N4O10 — CID 124921581

IUPAC[(2S,3S,4S,5R)-5-hydroxy-3,4-bis(pyridine-3-carbonyloxy)-5-(pyridine-3-carbonyloxymethyl)oxolan-2-yl]methyl pyridine-3-carboxylate
SMILESO=C(OC[C@@H]1O[C@](O)(COC(=O)c2cccnc2)[C@@H](OC(=O)c2cccnc2)[C@H]1OC(=O)c1cccnc1)c1cccnc1
InChIInChI=1S/C30H24N4O10/c35-26(19-5-1-9-31-13-19)40-17-23-24(42-28(37)21-7-3-11-33-15-21)25(43-29(38)22-8-4-12-34-16-22)30(39,44-23)18-41-27(36)20-6-2-10-32-14-20/h1-16,23-25,39H,17-18H2/t23-,24-,25-,30+/m0/s1
InChIKeyFUWFSXZKBMCSKF-DNHJLFCISA-N
MW600.54 g/mol
LogP1.82
Rot. Bonds10

About [(2S,3S,4S,5R)-5-hydroxy-3,4-bis(pyridine-3-carbonyloxy)-5-(pyridine-3-carbonyloxymethyl)oxolan-2-yl]methyl pyridine-3-carboxylate

[(2S,3S,4S,5R)-5-hydroxy-3,4-bis(pyridine-3-carbonyloxy)-5-(pyridine-3-carbonyloxymethyl)oxolan-2-yl]methyl pyridine-3-carboxylate (PubChem CID 124921581) has the molecular formula C30H24N4O10 and a molecular weight of 600.54 g/mol. Its IUPAC name is [(2S,3S,4S,5R)-5-hydroxy-3,4-bis(pyridine-3-carbonyloxy)-5-(pyridine-3-carbonyloxymethyl)oxolan-2-yl]methyl pyridine-3-carboxylate.

Molecular Properties

Compound Name[(2S,3S,4S,5R)-5-hydroxy-3,4-bis(pyridine-3-carbonyloxy)-5-(pyridine-3-carbonyloxymethyl)oxolan-2-yl]methyl pyridine-3-carboxylate
PubChem CID124921581
Molecular FormulaC30H24N4O10
Molecular Weight600.54 g/mol
Exact Mass600.15
IUPAC Name[(2S,3S,4S,5R)-5-hydroxy-3,4-bis(pyridine-3-carbonyloxy)-5-(pyridine-3-carbonyloxymethyl)oxolan-2-yl]methyl pyridine-3-carboxylate
SMILESO=C(OC[C@@H]1O[C@](O)(COC(=O)c2cccnc2)[C@@H](OC(=O)c2cccnc2)[C@H]1OC(=O)c1cccnc1)c1cccnc1
InChIInChI=1S/C30H24N4O10/c35-26(19-5-1-9-31-13-19)40-17-23-24(42-28(37)21-7-3-11-33-15-21)25(43-29(38)22-8-4-12-34-16-22)30(39,44-23)18-41-27(36)20-6-2-10-32-14-20/h1-16,23-25,39H,17-18H2/t23-,24-,25-,30+/m0/s1
InChIKeyFUWFSXZKBMCSKF-DNHJLFCISA-N
XLogP1.82
TPSA186.22 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.54
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4S,5R)-3,4-bis[(2-fluoropyridine-3-carbonyl)oxy]-5-hydroxy-5-(pyridine-3-carbonyloxymethyl)oxolan-2-yl]methyl 2-fluoropyridine-3-carboxylate
CID 70876195
[(3aR,6R,6aR)-2,2-dimethyl-4-(pyridine-3-carbonyloxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl pyridine-3-carboxylate
CID 142289111
[(3S,4S)-3,4-dihydroxyoxolan-2-yl]methyl pyridine-3-carboxylate
CID 170219804
(8,9-dibenzoyloxy-2,3-dioxo-6-oxa-1,4-diazaspiro[4.4]nonan-7-yl)methyl benzoate
CID 134847513
[(2R,3R,4R,5S)-3,4-diacetyloxy-5-hydroxy-5-(pyridine-3-carbonylamino)oxolan-2-yl]methyl acetate
CID 170693392
(5-hydroxyoxolan-2-yl)methyl pyridine-3-carboxylate
CID 169177178
[(2R,3S,4R)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl pyridine-3-carboxylate
CID 170219609
[(2R,3R,4R)-3,4-dibenzoyloxy-5-pyridin-3-yloxyoxolan-2-yl]methyl benzoate
CID 70171015
oxolan-2-ylmethyl pyridine-3-carboxylate
CID 6260
[(3R,4S,6R)-3,4,5-tribenzoyloxy-6-[(2R,3R,5R)-3,4-dibenzoyloxy-2,5-bis(benzoyloxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 88591087
[(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-hydroxy-6-phenylsulfanyloxan-2-yl]methyl benzoate
CID 101395080
[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-bromo-6-cyanooxan-2-yl]methyl benzoate
CID 11399745

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R)-5-hydroxy-3,4-bis(pyridine-3-carbonyloxy)-5-(pyridine-3-carbonyloxymethyl)oxolan-2-yl]methyl pyridine-3-carboxylate?
The IUPAC name of [(2S,3S,4S,5R)-5-hydroxy-3,4-bis(pyridine-3-carbonyloxy)-5-(pyridine-3-carbonyloxymethyl)oxolan-2-yl]methyl pyridine-3-carboxylate (CID 124921581) is [(2S,3S,4S,5R)-5-hydroxy-3,4-bis(pyridine-3-carbonyloxy)-5-(pyridine-3-carbonyloxymethyl)oxolan-2-yl]methyl pyridine-3-carboxylate.
What is the SMILES notation for [(2S,3S,4S,5R)-5-hydroxy-3,4-bis(pyridine-3-carbonyloxy)-5-(pyridine-3-carbonyloxymethyl)oxolan-2-yl]methyl pyridine-3-carboxylate?
The canonical SMILES for [(2S,3S,4S,5R)-5-hydroxy-3,4-bis(pyridine-3-carbonyloxy)-5-(pyridine-3-carbonyloxymethyl)oxolan-2-yl]methyl pyridine-3-carboxylate is O=C(OC[C@@H]1O[C@](O)(COC(=O)c2cccnc2)[C@@H](OC(=O)c2cccnc2)[C@H]1OC(=O)c1cccnc1)c1cccnc1.
What is the InChIKey of [(2S,3S,4S,5R)-5-hydroxy-3,4-bis(pyridine-3-carbonyloxy)-5-(pyridine-3-carbonyloxymethyl)oxolan-2-yl]methyl pyridine-3-carboxylate?
The InChIKey is FUWFSXZKBMCSKF-DNHJLFCISA-N. The full InChI is InChI=1S/C30H24N4O10/c35-26(19-5-1-9-31-13-19)40-17-23-24(42-28(37)21-7-3-11-33-15-21)25(43-29(38)22-8-4-12-34-16-22)30(39,44-23)18-41-27(36)20-6-2-10-32-14-20/h1-16,23-25,39H,17-18H2/t23-,24-,25-,30+/m0/s1.
What are the key properties of [(2S,3S,4S,5R)-5-hydroxy-3,4-bis(pyridine-3-carbonyloxy)-5-(pyridine-3-carbonyloxymethyl)oxolan-2-yl]methyl pyridine-3-carboxylate?
[(2S,3S,4S,5R)-5-hydroxy-3,4-bis(pyridine-3-carbonyloxy)-5-(pyridine-3-carbonyloxymethyl)oxolan-2-yl]methyl pyridine-3-carboxylate has a molecular weight of 600.54 g/mol, XLogP of 1.82, 10 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5R)-5-hydroxy-3,4-bis(pyridine-3-carbonyloxy)-5-(pyridine-3-carbonyloxymethyl)oxolan-2-yl]methyl pyridine-3-carboxylate is sourced from PubChem (CID 124921581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).