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

C16H21N3O5 — CID 102461677

IUPAC4-amino-3-benzyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyrimidin-2-one
SMILESNC1C=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)N1Cc1ccccc1
InChIInChI=1S/C16H21N3O5/c17-12-6-7-18(15-14(22)13(21)11(9-20)24-15)16(23)19(12)8-10-4-2-1-3-5-10/h1-7,11-15,20-22H,8-9,17H2/t11-,12?,13-,14-,15-/m1/s1
InChIKeyMDEYNIXLRYQEPF-NERRFYNHSA-N
MW335.36 g/mol
LogP-0.84
Rot. Bonds4

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

4-amino-3-benzyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyrimidin-2-one (PubChem CID 102461677) has the molecular formula C16H21N3O5 and a molecular weight of 335.36 g/mol. Its IUPAC name is 4-amino-3-benzyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-3-benzyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyrimidin-2-one
PubChem CID102461677
Molecular FormulaC16H21N3O5
Molecular Weight335.36 g/mol
Exact Mass335.15
IUPAC Name4-amino-3-benzyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyrimidin-2-one
SMILESNC1C=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)N1Cc1ccccc1
InChIInChI=1S/C16H21N3O5/c17-12-6-7-18(15-14(22)13(21)11(9-20)24-15)16(23)19(12)8-10-4-2-1-3-5-10/h1-7,11-15,20-22H,8-9,17H2/t11-,12?,13-,14-,15-/m1/s1
InChIKeyMDEYNIXLRYQEPF-NERRFYNHSA-N
XLogP-0.84
TPSA119.49 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 5-0.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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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
(6S)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-hydrazinyl-1,6-dihydropyrimidin-2-one
CID 97299294
6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2-phenylacetyl)-1H-pyrimidin-2-one
CID 154342088
5-[(1-benzyltriazol-4-yl)methyl]-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 123879590
[(2R,3S,4R,5R)-5-(4-amino-3-methyl-2-oxo-4H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 137348988
1-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione
CID 98044344
4-amino-1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-phenylethyl)pyrimidin-2-one
CID 57036725
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-5-phenylpyridin-2-one
CID 71463260
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(4-phenyltriazol-1-yl)oxane-3,4,5-triol
CID 11565773
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(2-phenylethylamino)pyrimidin-2-one
CID 22838636
1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-(2-phenylethyl)pyrimidine-2,4-dione
CID 154007050
1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-3-(2-phenylethyl)pyridin-2-one
CID 77479102

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-benzyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyrimidin-2-one?
The IUPAC name of 4-amino-3-benzyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyrimidin-2-one (CID 102461677) is 4-amino-3-benzyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyrimidin-2-one.
What is the SMILES notation for 4-amino-3-benzyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyrimidin-2-one?
The canonical SMILES for 4-amino-3-benzyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyrimidin-2-one is NC1C=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)N1Cc1ccccc1.
What is the InChIKey of 4-amino-3-benzyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyrimidin-2-one?
The InChIKey is MDEYNIXLRYQEPF-NERRFYNHSA-N. The full InChI is InChI=1S/C16H21N3O5/c17-12-6-7-18(15-14(22)13(21)11(9-20)24-15)16(23)19(12)8-10-4-2-1-3-5-10/h1-7,11-15,20-22H,8-9,17H2/t11-,12?,13-,14-,15-/m1/s1.
What are the key properties of 4-amino-3-benzyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyrimidin-2-one?
4-amino-3-benzyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyrimidin-2-one has a molecular weight of 335.36 g/mol, XLogP of -0.84, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-benzyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyrimidin-2-one is sourced from PubChem (CID 102461677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).