1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(5-phenyl-1,2-oxazol-3-yl)pyrimidine-2,4-dione

C18H17N3O6 — CID 122180718

IUPAC1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(5-phenyl-1,2-oxazol-3-yl)pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1-c1cc(-c2ccccc2)on1
InChIInChI=1S/C18H17N3O6/c22-9-15-13(23)7-16(26-15)21-8-11(17(24)19-18(21)25)12-6-14(27-20-12)10-4-2-1-3-5-10/h1-6,8,13,15-16,22-23H,7,9H2,(H,19,24,25)/t13-,15+,16+/m0/s1
InChIKeySHJBGEJWRISFKE-NUEKZKHPSA-N
MW371.35 g/mol
LogP0.50
Rot. Bonds4

About 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(5-phenyl-1,2-oxazol-3-yl)pyrimidine-2,4-dione

1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(5-phenyl-1,2-oxazol-3-yl)pyrimidine-2,4-dione (PubChem CID 122180718) has the molecular formula C18H17N3O6 and a molecular weight of 371.35 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(5-phenyl-1,2-oxazol-3-yl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(5-phenyl-1,2-oxazol-3-yl)pyrimidine-2,4-dione
PubChem CID122180718
Molecular FormulaC18H17N3O6
Molecular Weight371.35 g/mol
Exact Mass371.11
IUPAC Name1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(5-phenyl-1,2-oxazol-3-yl)pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1-c1cc(-c2ccccc2)on1
InChIInChI=1S/C18H17N3O6/c22-9-15-13(23)7-16(26-15)21-8-11(17(24)19-18(21)25)12-6-14(27-20-12)10-4-2-1-3-5-10/h1-6,8,13,15-16,22-23H,7,9H2,(H,19,24,25)/t13-,15+,16+/m0/s1
InChIKeySHJBGEJWRISFKE-NUEKZKHPSA-N
XLogP0.50
TPSA130.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(3-iodophenyl)pyrimidine-2,4-dione
CID 10670271
5-(9,10-dioxoanthracen-2-yl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 25228276
5-(4-fluorophenyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 11151381
1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(1-methylpyrrol-2-yl)pyrimidine-2,4-dione
CID 14862148
1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(1,2-thiazol-5-yl)pyrimidine-2,4-dione
CID 10041109
5-(furan-3-yl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 515215
1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-pyren-2-ylpyrimidine-2,4-dione
CID 89241147
5-[1-(2,6-difluorophenyl)triazol-4-yl]-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 71589795
5-(3-bromothiophen-2-yl)-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 22211385
4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-phenylpyrimidin-2-one
CID 5274196
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(5-thiophen-2-ylthiophen-2-yl)pyrimidine-2,4-dione;methane
CID 121487295
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-5-methyl(1,3-15N2)pyrimidine-2,4-dione
CID 118855773

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(5-phenyl-1,2-oxazol-3-yl)pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(5-phenyl-1,2-oxazol-3-yl)pyrimidine-2,4-dione (CID 122180718) is 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(5-phenyl-1,2-oxazol-3-yl)pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(5-phenyl-1,2-oxazol-3-yl)pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(5-phenyl-1,2-oxazol-3-yl)pyrimidine-2,4-dione is O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1-c1cc(-c2ccccc2)on1.
What is the InChIKey of 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(5-phenyl-1,2-oxazol-3-yl)pyrimidine-2,4-dione?
The InChIKey is SHJBGEJWRISFKE-NUEKZKHPSA-N. The full InChI is InChI=1S/C18H17N3O6/c22-9-15-13(23)7-16(26-15)21-8-11(17(24)19-18(21)25)12-6-14(27-20-12)10-4-2-1-3-5-10/h1-6,8,13,15-16,22-23H,7,9H2,(H,19,24,25)/t13-,15+,16+/m0/s1.
What are the key properties of 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(5-phenyl-1,2-oxazol-3-yl)pyrimidine-2,4-dione?
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(5-phenyl-1,2-oxazol-3-yl)pyrimidine-2,4-dione has a molecular weight of 371.35 g/mol, XLogP of 0.50, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(5-phenyl-1,2-oxazol-3-yl)pyrimidine-2,4-dione is sourced from PubChem (CID 122180718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).