1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-(4-methoxybenzoyl)pyrimidine-2,4-dione

C17H18N2O8 — CID 57003307

IUPAC1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-(4-methoxybenzoyl)pyrimidine-2,4-dione
SMILESCOc1ccc(C(=O)n2c(=O)ccn([C@H]3O[C@@H](CO)C(O)C3O)c2=O)cc1
InChIInChI=1S/C17H18N2O8/c1-26-10-4-2-9(3-5-10)15(24)19-12(21)6-7-18(17(19)25)16-14(23)13(22)11(8-20)27-16/h2-7,11,13-14,16,20,22-23H,8H2,1H3/t11-,13?,14?,16-/m0/s1
InChIKeyTWOUWTVMYRDHNG-MEDBZGDMSA-N
MW378.34 g/mol
LogP-1.68
Rot. Bonds4

About 1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-(4-methoxybenzoyl)pyrimidine-2,4-dione

1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-(4-methoxybenzoyl)pyrimidine-2,4-dione (PubChem CID 57003307) has the molecular formula C17H18N2O8 and a molecular weight of 378.34 g/mol. Its IUPAC name is 1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-(4-methoxybenzoyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-(4-methoxybenzoyl)pyrimidine-2,4-dione
PubChem CID57003307
Molecular FormulaC17H18N2O8
Molecular Weight378.34 g/mol
Exact Mass378.11
IUPAC Name1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-(4-methoxybenzoyl)pyrimidine-2,4-dione
SMILESCOc1ccc(C(=O)n2c(=O)ccn([C@H]3O[C@@H](CO)C(O)C3O)c2=O)cc1
InChIInChI=1S/C17H18N2O8/c1-26-10-4-2-9(3-5-10)15(24)19-12(21)6-7-18(17(19)25)16-14(23)13(22)11(8-20)27-16/h2-7,11,13-14,16,20,22-23H,8H2,1H3/t11-,13?,14?,16-/m0/s1
InChIKeyTWOUWTVMYRDHNG-MEDBZGDMSA-N
XLogP-1.68
TPSA140.22 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.34
LogP ≤ 5-1.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-3-(4-methoxybenzoyl)pyrimidine-2,4-dione
CID 23257701
N-[1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-methoxybenzamide
CID 7272015
[(2S,3R,4R,5S)-5-[3-(4-fluorobenzoyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl 4-fluorobenzoate
CID 124768219
[(2R,3R,4R,5R)-5-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] benzoate
CID 169189332
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-sulfanylpyrimidine-2,4-dione
CID 150353444
1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[[4-(4-methoxyphenyl)-2-pyridinyl]methyl]pyrimidine-2,4-dione
CID 153318984
3-benzoyl-1-[(2R,3R,4R,5R)-3-[(9,10-dioxoanthracen-2-yl)methoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 101041200
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[[(E)-prop-1-enyl]amino]pyrimidine-2,4-dione
CID 141369923
3-benzoyl-1-[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-3-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 171776092
3-benzoyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 59718464
2,2,2-trifluoroethyl 3-[(2R,4S,5R)-2-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-[[[4-(hydroxymethyl)phenyl]-(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxypropanoate
CID 59154077
N-[1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-3,4,5-trimethoxybenzamide
CID 51704357

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-(4-methoxybenzoyl)pyrimidine-2,4-dione?
The IUPAC name of 1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-(4-methoxybenzoyl)pyrimidine-2,4-dione (CID 57003307) is 1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-(4-methoxybenzoyl)pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-(4-methoxybenzoyl)pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-(4-methoxybenzoyl)pyrimidine-2,4-dione is COc1ccc(C(=O)n2c(=O)ccn([C@H]3O[C@@H](CO)C(O)C3O)c2=O)cc1.
What is the InChIKey of 1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-(4-methoxybenzoyl)pyrimidine-2,4-dione?
The InChIKey is TWOUWTVMYRDHNG-MEDBZGDMSA-N. The full InChI is InChI=1S/C17H18N2O8/c1-26-10-4-2-9(3-5-10)15(24)19-12(21)6-7-18(17(19)25)16-14(23)13(22)11(8-20)27-16/h2-7,11,13-14,16,20,22-23H,8H2,1H3/t11-,13?,14?,16-/m0/s1.
What are the key properties of 1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-(4-methoxybenzoyl)pyrimidine-2,4-dione?
1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-(4-methoxybenzoyl)pyrimidine-2,4-dione has a molecular weight of 378.34 g/mol, XLogP of -1.68, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-(4-methoxybenzoyl)pyrimidine-2,4-dione is sourced from PubChem (CID 57003307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).