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

C17H21N3O5 — CID 100999002

IUPAC1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[(2-hydroxy-1-phenylethyl)amino]pyrimidin-2-one
SMILESO=c1nc(NC(CO)c2ccccc2)ccn1[C@H]1C[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C17H21N3O5/c21-9-12(11-4-2-1-3-5-11)18-15-6-7-20(17(24)19-15)16-8-13(23)14(10-22)25-16/h1-7,12-14,16,21-23H,8-10H2,(H,18,19,24)/t12?,13-,14+,16+/m0/s1
InChIKeyYADKJGOVDCFOAS-PMLFPYOBSA-N
MW347.37 g/mol
LogP0.03
Rot. Bonds6

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

1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[(2-hydroxy-1-phenylethyl)amino]pyrimidin-2-one (PubChem CID 100999002) has the molecular formula C17H21N3O5 and a molecular weight of 347.37 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[(2-hydroxy-1-phenylethyl)amino]pyrimidin-2-one.

Molecular Properties

Compound Name1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[(2-hydroxy-1-phenylethyl)amino]pyrimidin-2-one
PubChem CID100999002
Molecular FormulaC17H21N3O5
Molecular Weight347.37 g/mol
Exact Mass347.15
IUPAC Name1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[(2-hydroxy-1-phenylethyl)amino]pyrimidin-2-one
SMILESO=c1nc(NC(CO)c2ccccc2)ccn1[C@H]1C[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C17H21N3O5/c21-9-12(11-4-2-1-3-5-11)18-15-6-7-20(17(24)19-15)16-8-13(23)14(10-22)25-16/h1-7,12-14,16,21-23H,8-10H2,(H,18,19,24)/t12?,13-,14+,16+/m0/s1
InChIKeyYADKJGOVDCFOAS-PMLFPYOBSA-N
XLogP0.03
TPSA116.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 50.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

N-[1-[(2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide
CID 7282363
3-[[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]propanenitrile
CID 10779105
4-amino-1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 1223201
4-(15N)azanyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl](2,4,5,6-13C4,1,3-15N2)pyrimidin-2-one
CID 123353107
N-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]pyridine-4-carboxamide
CID 10958519
4-(6-aminohexylamino)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 14698388
N-[1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-methylbenzamide
CID 18736624
4-[bis(2,2-dimethylaziridin-1-yl)phosphorylamino]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 14775402
N-[1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]hexanamide
CID 155602775
N-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]pyridine-3-carboxamide
CID 11727293
[1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl] N-phenylcarbamate
CID 176863778
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[tris(4-methoxyphenyl)methylamino]pyrimidin-2-one
CID 68542164

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[(2-hydroxy-1-phenylethyl)amino]pyrimidin-2-one?
The IUPAC name of 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[(2-hydroxy-1-phenylethyl)amino]pyrimidin-2-one (CID 100999002) is 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[(2-hydroxy-1-phenylethyl)amino]pyrimidin-2-one.
What is the SMILES notation for 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[(2-hydroxy-1-phenylethyl)amino]pyrimidin-2-one?
The canonical SMILES for 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[(2-hydroxy-1-phenylethyl)amino]pyrimidin-2-one is O=c1nc(NC(CO)c2ccccc2)ccn1[C@H]1C[C@H](O)[C@@H](CO)O1.
What is the InChIKey of 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[(2-hydroxy-1-phenylethyl)amino]pyrimidin-2-one?
The InChIKey is YADKJGOVDCFOAS-PMLFPYOBSA-N. The full InChI is InChI=1S/C17H21N3O5/c21-9-12(11-4-2-1-3-5-11)18-15-6-7-20(17(24)19-15)16-8-13(23)14(10-22)25-16/h1-7,12-14,16,21-23H,8-10H2,(H,18,19,24)/t12?,13-,14+,16+/m0/s1.
What are the key properties of 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[(2-hydroxy-1-phenylethyl)amino]pyrimidin-2-one?
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[(2-hydroxy-1-phenylethyl)amino]pyrimidin-2-one has a molecular weight of 347.37 g/mol, XLogP of 0.03, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[(2-hydroxy-1-phenylethyl)amino]pyrimidin-2-one is sourced from PubChem (CID 100999002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).