7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethylpurine-2,6-dione

C16H18N4O4 — CID 6924084

IUPAC7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2C[C@H](O)COc2ccccc2)n(C)c1=O
InChIInChI=1S/C16H18N4O4/c1-18-14-13(15(22)19(2)16(18)23)20(10-17-14)8-11(21)9-24-12-6-4-3-5-7-12/h3-7,10-11,21H,8-9H2,1-2H3/t11-/m0/s1
InChIKeySVQWZYOQSZOPLF-NSHDSACASA-N
MW330.34 g/mol
LogP-0.13
Rot. Bonds5

About 7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethylpurine-2,6-dione

7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 6924084) has the molecular formula C16H18N4O4 and a molecular weight of 330.34 g/mol. Its IUPAC name is 7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethylpurine-2,6-dione
PubChem CID6924084
Molecular FormulaC16H18N4O4
Molecular Weight330.34 g/mol
Exact Mass330.13
IUPAC Name7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2C[C@H](O)COc2ccccc2)n(C)c1=O
InChIInChI=1S/C16H18N4O4/c1-18-14-13(15(22)19(2)16(18)23)20(10-17-14)8-11(21)9-24-12-6-4-3-5-7-12/h3-7,10-11,21H,8-9H2,1-2H3/t11-/m0/s1
InChIKeySVQWZYOQSZOPLF-NSHDSACASA-N
XLogP-0.13
TPSA91.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

7-(2-hydroxy-3-naphthalen-2-yloxypropyl)-1,3-dimethylpurine-2,6-dione
CID 51312655
8-(diethylamino)-7-(2-hydroxy-3-phenoxypropyl)-1,3-dimethylpurine-2,6-dione
CID 3159070
7-[3-(4,5-diphenylimidazol-1-yl)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
CID 3435586
7-(2-hydroxy-3-phenoxypropyl)-1,3-dimethyl-8-(methylamino)purine-2,6-dione
CID 3159067
7-[(2S)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
CID 31297735
7-[(2S)-2-hydroxy-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]-1,3-dimethylpurine-2,6-dione
CID 25371742
7-[2-hydroxy-3-[[2-hydroxy-3-(2-phenylmethoxyphenoxy)propyl]-methylamino]propyl]-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 21490670
7-[3-[bis(4-fluorophenyl)methoxy]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
CID 134024214
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-phenoxyethyl)acetamide
CID 27234230
N-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]formamide
CID 602117
1,3-dimethyl-7-[2-(2-phenoxyethoxy)ethyl]purine-2,6-dione
CID 47045324
8-(butan-2-ylamino)-7-(2-hydroxy-3-phenoxypropyl)-1,3-dimethylpurine-2,6-dione
CID 3159073

Frequently Asked Questions

What is the IUPAC name of 7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethylpurine-2,6-dione (CID 6924084) is 7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(ncn2C[C@H](O)COc2ccccc2)n(C)c1=O.
What is the InChIKey of 7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is SVQWZYOQSZOPLF-NSHDSACASA-N. The full InChI is InChI=1S/C16H18N4O4/c1-18-14-13(15(22)19(2)16(18)23)20(10-17-14)8-11(21)9-24-12-6-4-3-5-7-12/h3-7,10-11,21H,8-9H2,1-2H3/t11-/m0/s1.
What are the key properties of 7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethylpurine-2,6-dione?
7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 330.34 g/mol, XLogP of -0.13, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 6924084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).