4-amino-1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-phenylethyl)pyrimidin-2-one

C17H21N3O5 — CID 57036725

IUPAC4-amino-1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-phenylethyl)pyrimidin-2-one
SMILESNc1nc(=O)n([C@@H]2O[C@H](CO)C(O)C2O)cc1CCc1ccccc1
InChIInChI=1S/C17H21N3O5/c18-15-11(7-6-10-4-2-1-3-5-10)8-20(17(24)19-15)16-14(23)13(22)12(9-21)25-16/h1-5,8,12-14,16,21-23H,6-7,9H2,(H2,18,19,24)/t12-,13?,14?,16-/m1/s1
InChIKeyGDDQGSZFSLMFGV-UWLZSVRSSA-N
MW347.37 g/mol
LogP-0.78
Rot. Bonds5

About 4-amino-1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-phenylethyl)pyrimidin-2-one

4-amino-1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-phenylethyl)pyrimidin-2-one (PubChem CID 57036725) has the molecular formula C17H21N3O5 and a molecular weight of 347.37 g/mol. Its IUPAC name is 4-amino-1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-phenylethyl)pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-phenylethyl)pyrimidin-2-one
PubChem CID57036725
Molecular FormulaC17H21N3O5
Molecular Weight347.37 g/mol
Exact Mass347.15
IUPAC Name4-amino-1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-phenylethyl)pyrimidin-2-one
SMILESNc1nc(=O)n([C@@H]2O[C@H](CO)C(O)C2O)cc1CCc1ccccc1
InChIInChI=1S/C17H21N3O5/c18-15-11(7-6-10-4-2-1-3-5-10)8-20(17(24)19-15)16-14(23)13(22)12(9-21)25-16/h1-5,8,12-14,16,21-23H,6-7,9H2,(H2,18,19,24)/t12-,13?,14?,16-/m1/s1
InChIKeyGDDQGSZFSLMFGV-UWLZSVRSSA-N
XLogP-0.78
TPSA130.83 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 5-0.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

4-amino-5-[amino-[(Z)-2-amino-3-phenylprop-1-enyl]amino]-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 144823804
4-amino-1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4,4,4-trifluorobutyl)pyrimidin-2-one
CID 57319292
4-amino-5-chloro-1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 14308792
4-amino-1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidin-2-one
CID 14862335
4-amino-5-[(E)-but-2-enyl]-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 70562905
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(1-phenylpropoxymethyl)pyrimidin-2-one
CID 170766000
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(hydroxymethyl)pyrimidin-2-one;phosphono dihydrogen phosphate
CID 89396855
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(2-phenylethylamino)pyrimidin-2-one
CID 22838636
4-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidin-2-one
CID 140676567
4-amino-5-benzyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 10519531
4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-methylpent-2-enyl)pyrimidin-2-one
CID 54392400
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one;phosphoric acid
CID 71239319

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-phenylethyl)pyrimidin-2-one?
The IUPAC name of 4-amino-1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-phenylethyl)pyrimidin-2-one (CID 57036725) is 4-amino-1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-phenylethyl)pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-phenylethyl)pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-phenylethyl)pyrimidin-2-one is Nc1nc(=O)n([C@@H]2O[C@H](CO)C(O)C2O)cc1CCc1ccccc1.
What is the InChIKey of 4-amino-1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-phenylethyl)pyrimidin-2-one?
The InChIKey is GDDQGSZFSLMFGV-UWLZSVRSSA-N. The full InChI is InChI=1S/C17H21N3O5/c18-15-11(7-6-10-4-2-1-3-5-10)8-20(17(24)19-15)16-14(23)13(22)12(9-21)25-16/h1-5,8,12-14,16,21-23H,6-7,9H2,(H2,18,19,24)/t12-,13?,14?,16-/m1/s1.
What are the key properties of 4-amino-1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-phenylethyl)pyrimidin-2-one?
4-amino-1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-phenylethyl)pyrimidin-2-one has a molecular weight of 347.37 g/mol, XLogP of -0.78, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-phenylethyl)pyrimidin-2-one is sourced from PubChem (CID 57036725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).