3-benzyl-1-[(2S,4R,5R)-5-(hydroxymethyl)-4-phenylmethoxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione

C24H26N2O5 — CID 100910495

IUPAC3-benzyl-1-[(2S,4R,5R)-5-(hydroxymethyl)-4-phenylmethoxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@@H]2C[C@@H](OCc3ccccc3)[C@@H](CO)O2)c(=O)n(Cc2ccccc2)c1=O
InChIInChI=1S/C24H26N2O5/c1-17-13-25(24(29)26(23(17)28)14-18-8-4-2-5-9-18)22-12-20(21(15-27)31-22)30-16-19-10-6-3-7-11-19/h2-11,13,20-22,27H,12,14-16H2,1H3/t20-,21-,22+/m1/s1
InChIKeyRKOYLANGNVFKEY-VSKRKVRLSA-N
MW422.48 g/mol
LogP2.23
Rot. Bonds7

About 3-benzyl-1-[(2S,4R,5R)-5-(hydroxymethyl)-4-phenylmethoxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione

3-benzyl-1-[(2S,4R,5R)-5-(hydroxymethyl)-4-phenylmethoxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 100910495) has the molecular formula C24H26N2O5 and a molecular weight of 422.48 g/mol. Its IUPAC name is 3-benzyl-1-[(2S,4R,5R)-5-(hydroxymethyl)-4-phenylmethoxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name3-benzyl-1-[(2S,4R,5R)-5-(hydroxymethyl)-4-phenylmethoxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID100910495
Molecular FormulaC24H26N2O5
Molecular Weight422.48 g/mol
Exact Mass422.18
IUPAC Name3-benzyl-1-[(2S,4R,5R)-5-(hydroxymethyl)-4-phenylmethoxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@@H]2C[C@@H](OCc3ccccc3)[C@@H](CO)O2)c(=O)n(Cc2ccccc2)c1=O
InChIInChI=1S/C24H26N2O5/c1-17-13-25(24(29)26(23(17)28)14-18-8-4-2-5-9-18)22-12-20(21(15-27)31-22)30-16-19-10-6-3-7-11-19/h2-11,13,20-22,27H,12,14-16H2,1H3/t20-,21-,22+/m1/s1
InChIKeyRKOYLANGNVFKEY-VSKRKVRLSA-N
XLogP2.23
TPSA82.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[(2S,4R,5R)-5-(hydroxymethyl)-4-phenylmethoxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 3-benzyl-1-[(2S,4R,5R)-5-(hydroxymethyl)-4-phenylmethoxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 100910495) is 3-benzyl-1-[(2S,4R,5R)-5-(hydroxymethyl)-4-phenylmethoxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 3-benzyl-1-[(2S,4R,5R)-5-(hydroxymethyl)-4-phenylmethoxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 3-benzyl-1-[(2S,4R,5R)-5-(hydroxymethyl)-4-phenylmethoxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione is Cc1cn([C@@H]2C[C@@H](OCc3ccccc3)[C@@H](CO)O2)c(=O)n(Cc2ccccc2)c1=O.
What is the InChIKey of 3-benzyl-1-[(2S,4R,5R)-5-(hydroxymethyl)-4-phenylmethoxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is RKOYLANGNVFKEY-VSKRKVRLSA-N. The full InChI is InChI=1S/C24H26N2O5/c1-17-13-25(24(29)26(23(17)28)14-18-8-4-2-5-9-18)22-12-20(21(15-27)31-22)30-16-19-10-6-3-7-11-19/h2-11,13,20-22,27H,12,14-16H2,1H3/t20-,21-,22+/m1/s1.
What are the key properties of 3-benzyl-1-[(2S,4R,5R)-5-(hydroxymethyl)-4-phenylmethoxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?
3-benzyl-1-[(2S,4R,5R)-5-(hydroxymethyl)-4-phenylmethoxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 422.48 g/mol, XLogP of 2.23, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-[(2S,4R,5R)-5-(hydroxymethyl)-4-phenylmethoxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 100910495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).