7-[(2S)-2-hydroxy-3-naphthalen-2-yloxypropyl]-1,3-dimethyl-8-(methylamino)purine-2,6-dione

C21H23N5O4 — CID 30842718

IUPAC7-[(2S)-2-hydroxy-3-naphthalen-2-yloxypropyl]-1,3-dimethyl-8-(methylamino)purine-2,6-dione
SMILESCNc1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@H](O)COc1ccc2ccccc2c1
InChIInChI=1S/C21H23N5O4/c1-22-20-23-18-17(19(28)25(3)21(29)24(18)2)26(20)11-15(27)12-30-16-9-8-13-6-4-5-7-14(13)10-16/h4-10,15,27H,11-12H2,1-3H3,(H,22,23)/t15-/m0/s1
InChIKeyVIIYZNOVDDKHJM-HNNXBMFYSA-N
MW409.45 g/mol
LogP1.07
Rot. Bonds6

About 7-[(2S)-2-hydroxy-3-naphthalen-2-yloxypropyl]-1,3-dimethyl-8-(methylamino)purine-2,6-dione

7-[(2S)-2-hydroxy-3-naphthalen-2-yloxypropyl]-1,3-dimethyl-8-(methylamino)purine-2,6-dione (PubChem CID 30842718) has the molecular formula C21H23N5O4 and a molecular weight of 409.45 g/mol. Its IUPAC name is 7-[(2S)-2-hydroxy-3-naphthalen-2-yloxypropyl]-1,3-dimethyl-8-(methylamino)purine-2,6-dione.

Molecular Properties

Compound Name7-[(2S)-2-hydroxy-3-naphthalen-2-yloxypropyl]-1,3-dimethyl-8-(methylamino)purine-2,6-dione
PubChem CID30842718
Molecular FormulaC21H23N5O4
Molecular Weight409.45 g/mol
Exact Mass409.18
IUPAC Name7-[(2S)-2-hydroxy-3-naphthalen-2-yloxypropyl]-1,3-dimethyl-8-(methylamino)purine-2,6-dione
SMILESCNc1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@H](O)COc1ccc2ccccc2c1
InChIInChI=1S/C21H23N5O4/c1-22-20-23-18-17(19(28)25(3)21(29)24(18)2)26(20)11-15(27)12-30-16-9-8-13-6-4-5-7-14(13)10-16/h4-10,15,27H,11-12H2,1-3H3,(H,22,23)/t15-/m0/s1
InChIKeyVIIYZNOVDDKHJM-HNNXBMFYSA-N
XLogP1.07
TPSA103.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 7-[(2S)-2-hydroxy-3-naphthalen-2-yloxypropyl]-1,3-dimethyl-8-(methylamino)purine-2,6-dione with MolForge

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Related Compounds

7-[(2S)-2-hydroxy-3-naphthalen-2-yloxypropyl]-1,3-dimethyl-8-(propan-2-ylamino)purine-2,6-dione
CID 30842731
7-(2-hydroxy-3-phenoxypropyl)-1,3-dimethyl-8-(methylamino)purine-2,6-dione
CID 3159067
7-[2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethyl-8-(methylamino)purine-2,6-dione
CID 3147927
7-(2-hydroxy-3-naphthalen-2-yloxypropyl)-1,3-dimethylpurine-2,6-dione
CID 51312655
8-(butan-2-ylamino)-7-(2-hydroxy-3-phenoxypropyl)-1,3-dimethylpurine-2,6-dione
CID 3159073
7-[(2R)-2-hydroxy-3-phenoxypropyl]-8-[[(2S)-2-hydroxypropyl]amino]-1,3-dimethylpurine-2,6-dione
CID 40692720
7-[(2S)-2-hydroxy-3-phenoxypropyl]-8-(3-hydroxypropylamino)-1,3-dimethylpurine-2,6-dione
CID 7025426
7-[(2R)-3-(4-ethylphenoxy)-2-hydroxypropyl]-8-hydrazinyl-1,3-dimethylpurine-2,6-dione
CID 980840
8-(2-aminoethylamino)-7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
CID 40537562
8-[2-(dimethylamino)ethylamino]-7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
CID 16805186
7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[[(2R)-2-hydroxypropyl]amino]-1,3-dimethylpurine-2,6-dione
CID 41475913
7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-(2-methylpropylamino)purine-2,6-dione
CID 41475940

Frequently Asked Questions

What is the IUPAC name of 7-[(2S)-2-hydroxy-3-naphthalen-2-yloxypropyl]-1,3-dimethyl-8-(methylamino)purine-2,6-dione?
The IUPAC name of 7-[(2S)-2-hydroxy-3-naphthalen-2-yloxypropyl]-1,3-dimethyl-8-(methylamino)purine-2,6-dione (CID 30842718) is 7-[(2S)-2-hydroxy-3-naphthalen-2-yloxypropyl]-1,3-dimethyl-8-(methylamino)purine-2,6-dione.
What is the SMILES notation for 7-[(2S)-2-hydroxy-3-naphthalen-2-yloxypropyl]-1,3-dimethyl-8-(methylamino)purine-2,6-dione?
The canonical SMILES for 7-[(2S)-2-hydroxy-3-naphthalen-2-yloxypropyl]-1,3-dimethyl-8-(methylamino)purine-2,6-dione is CNc1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@H](O)COc1ccc2ccccc2c1.
What is the InChIKey of 7-[(2S)-2-hydroxy-3-naphthalen-2-yloxypropyl]-1,3-dimethyl-8-(methylamino)purine-2,6-dione?
The InChIKey is VIIYZNOVDDKHJM-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H23N5O4/c1-22-20-23-18-17(19(28)25(3)21(29)24(18)2)26(20)11-15(27)12-30-16-9-8-13-6-4-5-7-14(13)10-16/h4-10,15,27H,11-12H2,1-3H3,(H,22,23)/t15-/m0/s1.
What are the key properties of 7-[(2S)-2-hydroxy-3-naphthalen-2-yloxypropyl]-1,3-dimethyl-8-(methylamino)purine-2,6-dione?
7-[(2S)-2-hydroxy-3-naphthalen-2-yloxypropyl]-1,3-dimethyl-8-(methylamino)purine-2,6-dione has a molecular weight of 409.45 g/mol, XLogP of 1.07, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S)-2-hydroxy-3-naphthalen-2-yloxypropyl]-1,3-dimethyl-8-(methylamino)purine-2,6-dione is sourced from PubChem (CID 30842718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).