1-[(2R,4S,5S)-5-benzoyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione

C17H18N2O6 — CID 15333774

IUPAC1-[(2R,4S,5S)-5-benzoyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@H]2C[C@H](O)[C@@](CO)(C(=O)c3ccccc3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C17H18N2O6/c1-10-8-19(16(24)18-15(10)23)13-7-12(21)17(9-20,25-13)14(22)11-5-3-2-4-6-11/h2-6,8,12-13,20-21H,7,9H2,1H3,(H,18,23,24)/t12-,13+,17-/m0/s1
InChIKeyWNUYRLLXKFKXMW-AHIWAGSCSA-N
MW346.34 g/mol
LogP-0.26
Rot. Bonds4

About 1-[(2R,4S,5S)-5-benzoyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,4S,5S)-5-benzoyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 15333774) has the molecular formula C17H18N2O6 and a molecular weight of 346.34 g/mol. Its IUPAC name is 1-[(2R,4S,5S)-5-benzoyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,4S,5S)-5-benzoyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID15333774
Molecular FormulaC17H18N2O6
Molecular Weight346.34 g/mol
Exact Mass346.12
IUPAC Name1-[(2R,4S,5S)-5-benzoyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@H]2C[C@H](O)[C@@](CO)(C(=O)c3ccccc3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C17H18N2O6/c1-10-8-19(16(24)18-15(10)23)13-7-12(21)17(9-20,25-13)14(22)11-5-3-2-4-6-11/h2-6,8,12-13,20-21H,7,9H2,1H3,(H,18,23,24)/t12-,13+,17-/m0/s1
InChIKeyWNUYRLLXKFKXMW-AHIWAGSCSA-N
XLogP-0.26
TPSA121.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 5-0.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5S)-5-benzoyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,4S,5S)-5-benzoyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 15333774) is 1-[(2R,4S,5S)-5-benzoyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,4S,5S)-5-benzoyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,4S,5S)-5-benzoyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione is Cc1cn([C@H]2C[C@H](O)[C@@](CO)(C(=O)c3ccccc3)O2)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(2R,4S,5S)-5-benzoyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is WNUYRLLXKFKXMW-AHIWAGSCSA-N. The full InChI is InChI=1S/C17H18N2O6/c1-10-8-19(16(24)18-15(10)23)13-7-12(21)17(9-20,25-13)14(22)11-5-3-2-4-6-11/h2-6,8,12-13,20-21H,7,9H2,1H3,(H,18,23,24)/t12-,13+,17-/m0/s1.
What are the key properties of 1-[(2R,4S,5S)-5-benzoyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
1-[(2R,4S,5S)-5-benzoyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 346.34 g/mol, XLogP of -0.26, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5S)-5-benzoyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 15333774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).