1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[(Z)-2-hydroxy-2-phenylethenyl]pyrimidin-4-one

C17H18N2O6 — CID 135488839

IUPAC1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[(Z)-2-hydroxy-2-phenylethenyl]pyrimidin-4-one
SMILESO=c1ccn(C2OC(CO)C(O)C2O)c(/C=C(\O)c2ccccc2)n1
InChIInChI=1S/C17H18N2O6/c20-9-12-15(23)16(24)17(25-12)19-7-6-14(22)18-13(19)8-11(21)10-4-2-1-3-5-10/h1-8,12,15-17,20-21,23-24H,9H2/b11-8-
InChIKeyOVRHBNKPKMEANW-FLIBITNWSA-N
MW346.34 g/mol
LogP-0.09
Rot. Bonds4

About 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[(Z)-2-hydroxy-2-phenylethenyl]pyrimidin-4-one

1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[(Z)-2-hydroxy-2-phenylethenyl]pyrimidin-4-one (PubChem CID 135488839) has the molecular formula C17H18N2O6 and a molecular weight of 346.34 g/mol. Its IUPAC name is 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[(Z)-2-hydroxy-2-phenylethenyl]pyrimidin-4-one.

Molecular Properties

Compound Name1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[(Z)-2-hydroxy-2-phenylethenyl]pyrimidin-4-one
PubChem CID135488839
Molecular FormulaC17H18N2O6
Molecular Weight346.34 g/mol
Exact Mass346.12
IUPAC Name1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[(Z)-2-hydroxy-2-phenylethenyl]pyrimidin-4-one
SMILESO=c1ccn(C2OC(CO)C(O)C2O)c(/C=C(\O)c2ccccc2)n1
InChIInChI=1S/C17H18N2O6/c20-9-12-15(23)16(24)17(25-12)19-7-6-14(22)18-13(19)8-11(21)10-4-2-1-3-5-10/h1-8,12,15-17,20-21,23-24H,9H2/b11-8-
InChIKeyOVRHBNKPKMEANW-FLIBITNWSA-N
XLogP-0.09
TPSA125.04 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 5-0.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 13161410
N-[2-oxo-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxy(113C)methyl)(2,3,4,5,6-13C5)oxan-2-yl](613C,1,3-15N2)pyrimidin-4-yl](15N)benzamide
CID 10271516
1-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]quinolin-4-one
CID 118450077
4-anilino-1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 58192982
2-(hydroxymethyl)-5-[6-[(E)-2-hydroxy-2-phenylethenyl]purin-9-yl]oxolane-3,4-diol
CID 135476744
2-deuterio-N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 141376225
3-benzyl-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 46875386
4-(15N)azanyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 10586353
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-methylpyrimidin-2-one
CID 129013424
4-amino-1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 3013211
4-amino-1-[(4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 71230474
1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one
CID 59035000

Frequently Asked Questions

What is the IUPAC name of 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[(Z)-2-hydroxy-2-phenylethenyl]pyrimidin-4-one?
The IUPAC name of 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[(Z)-2-hydroxy-2-phenylethenyl]pyrimidin-4-one (CID 135488839) is 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[(Z)-2-hydroxy-2-phenylethenyl]pyrimidin-4-one.
What is the SMILES notation for 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[(Z)-2-hydroxy-2-phenylethenyl]pyrimidin-4-one?
The canonical SMILES for 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[(Z)-2-hydroxy-2-phenylethenyl]pyrimidin-4-one is O=c1ccn(C2OC(CO)C(O)C2O)c(/C=C(\O)c2ccccc2)n1.
What is the InChIKey of 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[(Z)-2-hydroxy-2-phenylethenyl]pyrimidin-4-one?
The InChIKey is OVRHBNKPKMEANW-FLIBITNWSA-N. The full InChI is InChI=1S/C17H18N2O6/c20-9-12-15(23)16(24)17(25-12)19-7-6-14(22)18-13(19)8-11(21)10-4-2-1-3-5-10/h1-8,12,15-17,20-21,23-24H,9H2/b11-8-.
What are the key properties of 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[(Z)-2-hydroxy-2-phenylethenyl]pyrimidin-4-one?
1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[(Z)-2-hydroxy-2-phenylethenyl]pyrimidin-4-one has a molecular weight of 346.34 g/mol, XLogP of -0.09, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[(Z)-2-hydroxy-2-phenylethenyl]pyrimidin-4-one is sourced from PubChem (CID 135488839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).