1-[(2S,3S,4S,5R)-5-acetyl-2,3-dihydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione

C26H28N2O8 — CID 175677847

IUPAC1-[(2S,3S,4S,5R)-5-acetyl-2,3-dihydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCC(=O)[C@]1(COCc2ccccc2)O[C@](O)(n2cc(C)c(=O)[nH]c2=O)[C@@H](O)[C@@H]1OCc1ccccc1
InChIInChI=1S/C26H28N2O8/c1-17-13-28(24(32)27-23(17)31)26(33)21(30)22(35-15-20-11-7-4-8-12-20)25(36-26,18(2)29)16-34-14-19-9-5-3-6-10-19/h3-13,21-22,30,33H,14-16H2,1-2H3,(H,27,31,32)/t21-,22-,25-,26-/m0/s1
InChIKeyBZSVYJQJOQKOPH-JPMIEVGJSA-N
MW496.52 g/mol
LogP0.97
Rot. Bonds9

About 1-[(2S,3S,4S,5R)-5-acetyl-2,3-dihydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2S,3S,4S,5R)-5-acetyl-2,3-dihydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 175677847) has the molecular formula C26H28N2O8 and a molecular weight of 496.52 g/mol. Its IUPAC name is 1-[(2S,3S,4S,5R)-5-acetyl-2,3-dihydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2S,3S,4S,5R)-5-acetyl-2,3-dihydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID175677847
Molecular FormulaC26H28N2O8
Molecular Weight496.52 g/mol
Exact Mass496.18
IUPAC Name1-[(2S,3S,4S,5R)-5-acetyl-2,3-dihydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCC(=O)[C@]1(COCc2ccccc2)O[C@](O)(n2cc(C)c(=O)[nH]c2=O)[C@@H](O)[C@@H]1OCc1ccccc1
InChIInChI=1S/C26H28N2O8/c1-17-13-28(24(32)27-23(17)31)26(33)21(30)22(35-15-20-11-7-4-8-12-20)25(36-26,18(2)29)16-34-14-19-9-5-3-6-10-19/h3-13,21-22,30,33H,14-16H2,1-2H3,(H,27,31,32)/t21-,22-,25-,26-/m0/s1
InChIKeyBZSVYJQJOQKOPH-JPMIEVGJSA-N
XLogP0.97
TPSA140.08 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.52
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[(2S,3S,4S,5R)-5-acetyl-2,3-dihydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,5R)-4-hydroxy-N-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolane-2-carboxamide
CID 163858367
(2R,3S,4R,5R)-4-aminooxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolane-2-carboxylic acid
CID 56930953
methyl (2R,3S,4R,5R)-4-acetamido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolane-2-carboxylate
CID 71530006
[(5R)-5-acetyl-4-phenylmethoxy-5-(phenylmethoxymethyl)-1,2-oxazolidin-3-yl] acetate
CID 138708722
1-[(5R)-3-amino-5-(hydroxymethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 129256635
(2R)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[(3R,4S,5R)-4-phenylmethoxy-5-(phenylmethoxymethyl)-5-(2-triethylsilylethynyl)oxolan-3-yl]acetic acid
CID 175067753
5-methyl-1-[(1S,3S,4R,7S)-7-phenylmethoxy-1-(phenylmethoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione
CID 15374268
5-methyl-1-[(1R,3R,4R,7S)-7-phenylmethoxy-1-(phenylmethoxymethyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione
CID 135235523
1-[(3aR,4R,6R,6aR)-4-(hydroxymethyl)-2,2-dimethyl-6-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]-5-methylpyrimidine-2,4-dione
CID 11538973
5-methyl-1-[7-phenylmethoxy-1-(phenylmethoxymethyl)spiro[2,5-dioxabicyclo[2.2.1]heptane-6,1'-cyclopropane]-3-yl]pyrimidine-2,4-dione
CID 144905845
2-[(2R,3R,4S,5R)-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl]oxyisoindole-1,3-dione
CID 56930951
[(2S,3R,4S)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] acetate
CID 175155742

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S,4S,5R)-5-acetyl-2,3-dihydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2S,3S,4S,5R)-5-acetyl-2,3-dihydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 175677847) is 1-[(2S,3S,4S,5R)-5-acetyl-2,3-dihydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2S,3S,4S,5R)-5-acetyl-2,3-dihydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2S,3S,4S,5R)-5-acetyl-2,3-dihydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione is CC(=O)[C@]1(COCc2ccccc2)O[C@](O)(n2cc(C)c(=O)[nH]c2=O)[C@@H](O)[C@@H]1OCc1ccccc1.
What is the InChIKey of 1-[(2S,3S,4S,5R)-5-acetyl-2,3-dihydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is BZSVYJQJOQKOPH-JPMIEVGJSA-N. The full InChI is InChI=1S/C26H28N2O8/c1-17-13-28(24(32)27-23(17)31)26(33)21(30)22(35-15-20-11-7-4-8-12-20)25(36-26,18(2)29)16-34-14-19-9-5-3-6-10-19/h3-13,21-22,30,33H,14-16H2,1-2H3,(H,27,31,32)/t21-,22-,25-,26-/m0/s1.
What are the key properties of 1-[(2S,3S,4S,5R)-5-acetyl-2,3-dihydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
1-[(2S,3S,4S,5R)-5-acetyl-2,3-dihydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 496.52 g/mol, XLogP of 0.97, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S,4S,5R)-5-acetyl-2,3-dihydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 175677847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).