1-[(2R,3R,5R)-3,4,4-trihydroxy-5-(hydroxymethyl)-3-phenylmethoxyoxolan-2-yl]pyrimidine-2,4-dione

C16H18N2O8 — CID 90934230

IUPAC1-[(2R,3R,5R)-3,4,4-trihydroxy-5-(hydroxymethyl)-3-phenylmethoxyoxolan-2-yl]pyrimidine-2,4-dione
SMILESO=c1ccn([C@@H]2O[C@H](CO)C(O)(O)[C@]2(O)OCc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C16H18N2O8/c19-8-11-15(22,23)16(24,25-9-10-4-2-1-3-5-10)13(26-11)18-7-6-12(20)17-14(18)21/h1-7,11,13,19,22-24H,8-9H2,(H,17,20,21)/t11-,13-,16-/m1/s1
InChIKeyGKSHOKYOVQFCFS-AXAPSJFSSA-N
MW366.33 g/mol
LogP-1.99
Rot. Bonds5

About 1-[(2R,3R,5R)-3,4,4-trihydroxy-5-(hydroxymethyl)-3-phenylmethoxyoxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,3R,5R)-3,4,4-trihydroxy-5-(hydroxymethyl)-3-phenylmethoxyoxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 90934230) has the molecular formula C16H18N2O8 and a molecular weight of 366.33 g/mol. Its IUPAC name is 1-[(2R,3R,5R)-3,4,4-trihydroxy-5-(hydroxymethyl)-3-phenylmethoxyoxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3R,5R)-3,4,4-trihydroxy-5-(hydroxymethyl)-3-phenylmethoxyoxolan-2-yl]pyrimidine-2,4-dione
PubChem CID90934230
Molecular FormulaC16H18N2O8
Molecular Weight366.33 g/mol
Exact Mass366.11
IUPAC Name1-[(2R,3R,5R)-3,4,4-trihydroxy-5-(hydroxymethyl)-3-phenylmethoxyoxolan-2-yl]pyrimidine-2,4-dione
SMILESO=c1ccn([C@@H]2O[C@H](CO)C(O)(O)[C@]2(O)OCc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C16H18N2O8/c19-8-11-15(22,23)16(24,25-9-10-4-2-1-3-5-10)13(26-11)18-7-6-12(20)17-14(18)21/h1-7,11,13,19,22-24H,8-9H2,(H,17,20,21)/t11-,13-,16-/m1/s1
InChIKeyGKSHOKYOVQFCFS-AXAPSJFSSA-N
XLogP-1.99
TPSA154.24 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.33
LogP ≤ 5-1.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[(1S,2R,4R,5S)-1,5-dihydroxy-4-(hydroxymethyl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione
CID 23624086
1-[(2R,3R,4R,5R)-3-fluoro-5-(hydroxymethyl)-3-methyl-4-phenylmethoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 122573474
1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-(113C)methyloxolan-2-yl]pyrimidine-2,4-dione
CID 134258297
[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-2-(hydroxymethyl)-4-methyloxolan-3-yl] butanoate
CID 150547436
methyl 5-(2,4-dioxopyrimidin-1-yl)-3-methyl-2-(phenylmethoxymethyl)oxolane-3-carboxylate
CID 59278885
1-[(1R,4R,5R)-4-ethyl-1-fluoro-5-methyl-3-oxabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione;1-[(1R,4R,5S)-1-fluoro-5-hydroxy-4-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione
CID 159003868
1-[(2R,3S,4R,5R)-3-fluoro-3-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 67439872
1-[(2R,4R,5R)-3,3-dibromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 126618154
1-[(2S,3R,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-phenylmethoxythiolan-2-yl]pyrimidine-2,4-dione
CID 10784049
1-[(2R,4R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 129150342
1-[(4R)-3,3-dichloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 130383609
1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)-3,3-dimethyloxolan-2-yl]pyrimidine-2,4-dione
CID 134454244

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,5R)-3,4,4-trihydroxy-5-(hydroxymethyl)-3-phenylmethoxyoxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3R,5R)-3,4,4-trihydroxy-5-(hydroxymethyl)-3-phenylmethoxyoxolan-2-yl]pyrimidine-2,4-dione (CID 90934230) is 1-[(2R,3R,5R)-3,4,4-trihydroxy-5-(hydroxymethyl)-3-phenylmethoxyoxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3R,5R)-3,4,4-trihydroxy-5-(hydroxymethyl)-3-phenylmethoxyoxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3R,5R)-3,4,4-trihydroxy-5-(hydroxymethyl)-3-phenylmethoxyoxolan-2-yl]pyrimidine-2,4-dione is O=c1ccn([C@@H]2O[C@H](CO)C(O)(O)[C@]2(O)OCc2ccccc2)c(=O)[nH]1.
What is the InChIKey of 1-[(2R,3R,5R)-3,4,4-trihydroxy-5-(hydroxymethyl)-3-phenylmethoxyoxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is GKSHOKYOVQFCFS-AXAPSJFSSA-N. The full InChI is InChI=1S/C16H18N2O8/c19-8-11-15(22,23)16(24,25-9-10-4-2-1-3-5-10)13(26-11)18-7-6-12(20)17-14(18)21/h1-7,11,13,19,22-24H,8-9H2,(H,17,20,21)/t11-,13-,16-/m1/s1.
What are the key properties of 1-[(2R,3R,5R)-3,4,4-trihydroxy-5-(hydroxymethyl)-3-phenylmethoxyoxolan-2-yl]pyrimidine-2,4-dione?
1-[(2R,3R,5R)-3,4,4-trihydroxy-5-(hydroxymethyl)-3-phenylmethoxyoxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 366.33 g/mol, XLogP of -1.99, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,5R)-3,4,4-trihydroxy-5-(hydroxymethyl)-3-phenylmethoxyoxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 90934230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).