1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(6-phenyl-2-pyridinyl)methyl]pyrimidine-2,4-dione

C21H21N3O6 — CID 142312351

IUPAC1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(6-phenyl-2-pyridinyl)methyl]pyrimidine-2,4-dione
SMILESO=c1ccn([C@@H]2O[C@H](CO)C(O)C2O)c(=O)n1Cc1cccc(-c2ccccc2)n1
InChIInChI=1S/C21H21N3O6/c25-12-16-18(27)19(28)20(30-16)23-10-9-17(26)24(21(23)29)11-14-7-4-8-15(22-14)13-5-2-1-3-6-13/h1-10,16,18-20,25,27-28H,11-12H2/t16-,18?,19?,20-/m1/s1
InChIKeyLOOUHUKZTIQYBW-SGZDXZSOSA-N
MW411.41 g/mol
LogP-0.27
Rot. Bonds5

About 1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(6-phenyl-2-pyridinyl)methyl]pyrimidine-2,4-dione

1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(6-phenyl-2-pyridinyl)methyl]pyrimidine-2,4-dione (PubChem CID 142312351) has the molecular formula C21H21N3O6 and a molecular weight of 411.41 g/mol. Its IUPAC name is 1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(6-phenyl-2-pyridinyl)methyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(6-phenyl-2-pyridinyl)methyl]pyrimidine-2,4-dione
PubChem CID142312351
Molecular FormulaC21H21N3O6
Molecular Weight411.41 g/mol
Exact Mass411.14
IUPAC Name1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(6-phenyl-2-pyridinyl)methyl]pyrimidine-2,4-dione
SMILESO=c1ccn([C@@H]2O[C@H](CO)C(O)C2O)c(=O)n1Cc1cccc(-c2ccccc2)n1
InChIInChI=1S/C21H21N3O6/c25-12-16-18(27)19(28)20(30-16)23-10-9-17(26)24(21(23)29)11-14-7-4-8-15(22-14)13-5-2-1-3-6-13/h1-10,16,18-20,25,27-28H,11-12H2/t16-,18?,19?,20-/m1/s1
InChIKeyLOOUHUKZTIQYBW-SGZDXZSOSA-N
XLogP-0.27
TPSA126.81 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 5-0.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

3-benzyl-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 46875386
1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(3-phenyl-2-pyridinyl)methyl]pyrimidine-2,4-dione;1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(5-phenyl-2-pyridinyl)methyl]pyrimidine-2,4-dione;1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(6-phenyl-2-pyridinyl)methyl]pyrimidine-2,4-dione;1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(4-pyridin-2-yl-2-pyridinyl)methyl]pyrimidine-2,4-dione;1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(4-pyridin-4-yl-2-pyridinyl)methyl]pyrimidine-2,4-dione
CID 158614385
1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(5-phenylfuran-2-yl)methyl]pyrimidine-2,4-dione
CID 134383848
1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[[4-phenyl-5-(trifluoromethyl)-2-pyridinyl]methyl]pyrimidine-2,4-dione
CID 134383899
1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(3-fluoro-4-phenyl-2-pyridinyl)methyl]pyrimidine-2,4-dione
CID 142312228
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(2-methylphenyl)methyl]pyrimidine-2,4-dione
CID 10337796
1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-(2-phenylethyl)pyrimidine-2,4-dione
CID 154007050
1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(3-methylphenyl)methyl]pyrimidine-2,4-dione
CID 46875385
3-[(4-chlorophenyl)methyl]-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 46875366
1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[[4-(2-methoxyphenyl)-2-pyridinyl]methyl]pyrimidine-2,4-dione
CID 142312248
3-[[4-(4-aminophenyl)-2-pyridinyl]methyl]-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 134383929
1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[[4-(4-methoxyphenyl)-2-pyridinyl]methyl]pyrimidine-2,4-dione
CID 153318984

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(6-phenyl-2-pyridinyl)methyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(6-phenyl-2-pyridinyl)methyl]pyrimidine-2,4-dione (CID 142312351) is 1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(6-phenyl-2-pyridinyl)methyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(6-phenyl-2-pyridinyl)methyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(6-phenyl-2-pyridinyl)methyl]pyrimidine-2,4-dione is O=c1ccn([C@@H]2O[C@H](CO)C(O)C2O)c(=O)n1Cc1cccc(-c2ccccc2)n1.
What is the InChIKey of 1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(6-phenyl-2-pyridinyl)methyl]pyrimidine-2,4-dione?
The InChIKey is LOOUHUKZTIQYBW-SGZDXZSOSA-N. The full InChI is InChI=1S/C21H21N3O6/c25-12-16-18(27)19(28)20(30-16)23-10-9-17(26)24(21(23)29)11-14-7-4-8-15(22-14)13-5-2-1-3-6-13/h1-10,16,18-20,25,27-28H,11-12H2/t16-,18?,19?,20-/m1/s1.
What are the key properties of 1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(6-phenyl-2-pyridinyl)methyl]pyrimidine-2,4-dione?
1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(6-phenyl-2-pyridinyl)methyl]pyrimidine-2,4-dione has a molecular weight of 411.41 g/mol, XLogP of -0.27, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(6-phenyl-2-pyridinyl)methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 142312351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).