[(2R,3S,4S,5R,6R)-6-[(2R,3S,4S,5R,6R)-5-[(4-chloro-3-nitrophenyl)methoxy]-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl pyridine-3-carboxylate

C25H29ClN2O14 — CID 68840510

IUPAC[(2R,3S,4S,5R,6R)-6-[(2R,3S,4S,5R,6R)-5-[(4-chloro-3-nitrophenyl)methoxy]-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl pyridine-3-carboxylate
SMILESO=C(OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](OCc3ccc(Cl)c([N+](=O)[O-])c3)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O)c1cccnc1
InChIInChI=1S/C25H29ClN2O14/c26-13-4-3-11(6-14(13)28(36)37)9-38-22-20(33)21(15(8-29)40-24(22)35)42-25-19(32)18(31)17(30)16(41-25)10-39-23(34)12-2-1-5-27-7-12/h1-7,15-22,24-25,29-33,35H,8-10H2/t15-,16-,17-,18+,19-,20+,21-,22-,24-,25-/m1/s1
InChIKeyMBRQERSERRKZBT-ZCLSPPORSA-N
MW616.96 g/mol
LogP-1.35
Rot. Bonds10

About [(2R,3S,4S,5R,6R)-6-[(2R,3S,4S,5R,6R)-5-[(4-chloro-3-nitrophenyl)methoxy]-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl pyridine-3-carboxylate

[(2R,3S,4S,5R,6R)-6-[(2R,3S,4S,5R,6R)-5-[(4-chloro-3-nitrophenyl)methoxy]-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl pyridine-3-carboxylate (PubChem CID 68840510) has the molecular formula C25H29ClN2O14 and a molecular weight of 616.96 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-6-[(2R,3S,4S,5R,6R)-5-[(4-chloro-3-nitrophenyl)methoxy]-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl pyridine-3-carboxylate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-6-[(2R,3S,4S,5R,6R)-5-[(4-chloro-3-nitrophenyl)methoxy]-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl pyridine-3-carboxylate
PubChem CID68840510
Molecular FormulaC25H29ClN2O14
Molecular Weight616.96 g/mol
Exact Mass616.13
IUPAC Name[(2R,3S,4S,5R,6R)-6-[(2R,3S,4S,5R,6R)-5-[(4-chloro-3-nitrophenyl)methoxy]-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl pyridine-3-carboxylate
SMILESO=C(OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](OCc3ccc(Cl)c([N+](=O)[O-])c3)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O)c1cccnc1
InChIInChI=1S/C25H29ClN2O14/c26-13-4-3-11(6-14(13)28(36)37)9-38-22-20(33)21(15(8-29)40-24(22)35)42-25-19(32)18(31)17(30)16(41-25)10-39-23(34)12-2-1-5-27-7-12/h1-7,15-22,24-25,29-33,35H,8-10H2/t15-,16-,17-,18+,19-,20+,21-,22-,24-,25-/m1/s1
InChIKeyMBRQERSERRKZBT-ZCLSPPORSA-N
XLogP-1.35
TPSA240.63 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500616.96
LogP ≤ 5-1.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(2R,3S,4S,5R,6R)-6-[(2R,3S,4S,5R,6R)-5-[(4-chloro-3-nitrophenyl)methoxy]-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-6-[(2R,3S,4S,5R,6R)-5-[(4-chloro-3-nitrophenyl)methoxy]-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl pyridine-3-carboxylate?
The IUPAC name of [(2R,3S,4S,5R,6R)-6-[(2R,3S,4S,5R,6R)-5-[(4-chloro-3-nitrophenyl)methoxy]-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl pyridine-3-carboxylate (CID 68840510) is [(2R,3S,4S,5R,6R)-6-[(2R,3S,4S,5R,6R)-5-[(4-chloro-3-nitrophenyl)methoxy]-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl pyridine-3-carboxylate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-6-[(2R,3S,4S,5R,6R)-5-[(4-chloro-3-nitrophenyl)methoxy]-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl pyridine-3-carboxylate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-6-[(2R,3S,4S,5R,6R)-5-[(4-chloro-3-nitrophenyl)methoxy]-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl pyridine-3-carboxylate is O=C(OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](OCc3ccc(Cl)c([N+](=O)[O-])c3)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O)c1cccnc1.
What is the InChIKey of [(2R,3S,4S,5R,6R)-6-[(2R,3S,4S,5R,6R)-5-[(4-chloro-3-nitrophenyl)methoxy]-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl pyridine-3-carboxylate?
The InChIKey is MBRQERSERRKZBT-ZCLSPPORSA-N. The full InChI is InChI=1S/C25H29ClN2O14/c26-13-4-3-11(6-14(13)28(36)37)9-38-22-20(33)21(15(8-29)40-24(22)35)42-25-19(32)18(31)17(30)16(41-25)10-39-23(34)12-2-1-5-27-7-12/h1-7,15-22,24-25,29-33,35H,8-10H2/t15-,16-,17-,18+,19-,20+,21-,22-,24-,25-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-6-[(2R,3S,4S,5R,6R)-5-[(4-chloro-3-nitrophenyl)methoxy]-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl pyridine-3-carboxylate?
[(2R,3S,4S,5R,6R)-6-[(2R,3S,4S,5R,6R)-5-[(4-chloro-3-nitrophenyl)methoxy]-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl pyridine-3-carboxylate has a molecular weight of 616.96 g/mol, XLogP of -1.35, 10 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-6-[(2R,3S,4S,5R,6R)-5-[(4-chloro-3-nitrophenyl)methoxy]-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl pyridine-3-carboxylate is sourced from PubChem (CID 68840510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).