1-(1,2-benzoxazol-3-ylmethyl)-3-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyridine-2,6-dione

C18H18N2O7 — CID 155654314

IUPAC1-(1,2-benzoxazol-3-ylmethyl)-3-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyridine-2,6-dione
SMILESO=C1C=CC([C@@H]2O[C@H](CO)C(O)[C@@H]2O)C(=O)N1Cc1noc2ccccc12
InChIInChI=1S/C18H18N2O7/c21-8-13-15(23)16(24)17(26-13)10-5-6-14(22)20(18(10)25)7-11-9-3-1-2-4-12(9)27-19-11/h1-6,10,13,15-17,21,23-24H,7-8H2/t10?,13-,15?,16+,17+/m1/s1
InChIKeyUVUZQUFVZXKTEJ-KTMLJZJXSA-N
MW374.35 g/mol
LogP-0.65
Rot. Bonds4

About 1-(1,2-benzoxazol-3-ylmethyl)-3-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyridine-2,6-dione

1-(1,2-benzoxazol-3-ylmethyl)-3-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyridine-2,6-dione (PubChem CID 155654314) has the molecular formula C18H18N2O7 and a molecular weight of 374.35 g/mol. Its IUPAC name is 1-(1,2-benzoxazol-3-ylmethyl)-3-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyridine-2,6-dione.

Molecular Properties

Compound Name1-(1,2-benzoxazol-3-ylmethyl)-3-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyridine-2,6-dione
PubChem CID155654314
Molecular FormulaC18H18N2O7
Molecular Weight374.35 g/mol
Exact Mass374.11
IUPAC Name1-(1,2-benzoxazol-3-ylmethyl)-3-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyridine-2,6-dione
SMILESO=C1C=CC([C@@H]2O[C@H](CO)C(O)[C@@H]2O)C(=O)N1Cc1noc2ccccc12
InChIInChI=1S/C18H18N2O7/c21-8-13-15(23)16(24)17(26-13)10-5-6-14(22)20(18(10)25)7-11-9-3-1-2-4-12(9)27-19-11/h1-6,10,13,15-17,21,23-24H,7-8H2/t10?,13-,15?,16+,17+/m1/s1
InChIKeyUVUZQUFVZXKTEJ-KTMLJZJXSA-N
XLogP-0.65
TPSA133.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.35
LogP ≤ 5-0.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-(1,2-benzoxazol-3-ylmethyl)pyrrolidine-2,5-dione
CID 162373253
(Z)-N-(1,2-benzoxazol-3-ylmethyl)-3-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-methylamino]-N-formylprop-2-enamide
CID 144729040
6-[(2S,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]cyclohex-4-ene-1,3-dione
CID 158356577
2-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2H-anthracen-1-one
CID 156769470
2-(1,2-benzoxazol-3-yl)-N-[(2R,3S,4S)-3-hydroxy-2-(hydroxymethyl)oxan-4-yl]acetamide
CID 154569542
1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]pyrimidine-2,4-dione
CID 154473353
3-[(3-fluoroazetidin-1-yl)methyl]-1,2-benzoxazole
CID 171326457
[(2R,3S,4R,5R)-5-[3-(1,2-benzoxazol-3-ylmethyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 71515482
3-[(2,6-dimethylmorpholin-4-yl)sulfonylmethyl]-1,2-benzoxazole
CID 90624418
1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(7-fluoro-1,2-benzoxazol-3-yl)methyl]pyrimidine-2,4-dione
CID 134375361
benzene-1,2-diol;(2R,3R,4S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol
CID 118064590
1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[[7-(trifluoromethoxy)-1,2-benzoxazol-3-yl]methyl]pyrimidine-2,4-dione
CID 167047138

Frequently Asked Questions

What is the IUPAC name of 1-(1,2-benzoxazol-3-ylmethyl)-3-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyridine-2,6-dione?
The IUPAC name of 1-(1,2-benzoxazol-3-ylmethyl)-3-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyridine-2,6-dione (CID 155654314) is 1-(1,2-benzoxazol-3-ylmethyl)-3-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyridine-2,6-dione.
What is the SMILES notation for 1-(1,2-benzoxazol-3-ylmethyl)-3-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyridine-2,6-dione?
The canonical SMILES for 1-(1,2-benzoxazol-3-ylmethyl)-3-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyridine-2,6-dione is O=C1C=CC([C@@H]2O[C@H](CO)C(O)[C@@H]2O)C(=O)N1Cc1noc2ccccc12.
What is the InChIKey of 1-(1,2-benzoxazol-3-ylmethyl)-3-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyridine-2,6-dione?
The InChIKey is UVUZQUFVZXKTEJ-KTMLJZJXSA-N. The full InChI is InChI=1S/C18H18N2O7/c21-8-13-15(23)16(24)17(26-13)10-5-6-14(22)20(18(10)25)7-11-9-3-1-2-4-12(9)27-19-11/h1-6,10,13,15-17,21,23-24H,7-8H2/t10?,13-,15?,16+,17+/m1/s1.
What are the key properties of 1-(1,2-benzoxazol-3-ylmethyl)-3-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyridine-2,6-dione?
1-(1,2-benzoxazol-3-ylmethyl)-3-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyridine-2,6-dione has a molecular weight of 374.35 g/mol, XLogP of -0.65, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2-benzoxazol-3-ylmethyl)-3-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyridine-2,6-dione is sourced from PubChem (CID 155654314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).