7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethyl-8-piperazin-4-ium-1-ylpurine-2,6-dione

C20H27N6O4+ — CID 7011849

IUPAC7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethyl-8-piperazin-4-ium-1-ylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(N3CC[NH2+]CC3)n2C[C@H](O)COc2ccccc2)n(C)c1=O
InChIInChI=1S/C20H26N6O4/c1-23-17-16(18(28)24(2)20(23)29)26(19(22-17)25-10-8-21-9-11-25)12-14(27)13-30-15-6-4-3-5-7-15/h3-7,14,21,27H,8-13H2,1-2H3/p+1/t14-/m0/s1
InChIKeyMXEXNHHKAQECFK-AWEZNQCLSA-O
MW415.47 g/mol
LogP-1.74
Rot. Bonds6

About 7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethyl-8-piperazin-4-ium-1-ylpurine-2,6-dione

7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethyl-8-piperazin-4-ium-1-ylpurine-2,6-dione (PubChem CID 7011849) has the molecular formula C20H27N6O4+ and a molecular weight of 415.47 g/mol. Its IUPAC name is 7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethyl-8-piperazin-4-ium-1-ylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethyl-8-piperazin-4-ium-1-ylpurine-2,6-dione
PubChem CID7011849
Molecular FormulaC20H27N6O4+
Molecular Weight415.47 g/mol
Exact Mass415.21
IUPAC Name7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethyl-8-piperazin-4-ium-1-ylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(N3CC[NH2+]CC3)n2C[C@H](O)COc2ccccc2)n(C)c1=O
InChIInChI=1S/C20H26N6O4/c1-23-17-16(18(28)24(2)20(23)29)26(19(22-17)25-10-8-21-9-11-25)12-14(27)13-30-15-6-4-3-5-7-15/h3-7,14,21,27H,8-13H2,1-2H3/p+1/t14-/m0/s1
InChIKeyMXEXNHHKAQECFK-AWEZNQCLSA-O
XLogP-1.74
TPSA111.13 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 5-1.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethyl-8-piperazin-4-ium-1-ylpurine-2,6-dione with MolForge

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Related Compounds

7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione
CID 41000325
7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione
CID 3144883
8-(azepan-1-yl)-7-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
CID 980683
8-(azepan-1-yl)-7-[3-(4-ethylphenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
CID 3522942
8-[4-(2-hydroxyethyl)piperazin-1-yl]-7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
CID 1164045
7-[3-(4-ethylphenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione
CID 3137581
7-[(2R)-3-(3-ethylphenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione
CID 41435080
7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethyl-8-(4-phenylpiperazin-1-yl)purine-2,6-dione
CID 987034
7-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione
CID 41476100
7-[2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione
CID 3824047
7-benzyl-1,3-dimethyl-8-piperazin-4-ium-1-ylpurine-2,6-dione
CID 4747355
7-(2-hydroxy-3-phenoxypropyl)-1,3-dimethyl-8-(methylamino)purine-2,6-dione
CID 3159067

Frequently Asked Questions

What is the IUPAC name of 7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethyl-8-piperazin-4-ium-1-ylpurine-2,6-dione?
The IUPAC name of 7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethyl-8-piperazin-4-ium-1-ylpurine-2,6-dione (CID 7011849) is 7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethyl-8-piperazin-4-ium-1-ylpurine-2,6-dione.
What is the SMILES notation for 7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethyl-8-piperazin-4-ium-1-ylpurine-2,6-dione?
The canonical SMILES for 7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethyl-8-piperazin-4-ium-1-ylpurine-2,6-dione is Cn1c(=O)c2c(nc(N3CC[NH2+]CC3)n2C[C@H](O)COc2ccccc2)n(C)c1=O.
What is the InChIKey of 7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethyl-8-piperazin-4-ium-1-ylpurine-2,6-dione?
The InChIKey is MXEXNHHKAQECFK-AWEZNQCLSA-O. The full InChI is InChI=1S/C20H26N6O4/c1-23-17-16(18(28)24(2)20(23)29)26(19(22-17)25-10-8-21-9-11-25)12-14(27)13-30-15-6-4-3-5-7-15/h3-7,14,21,27H,8-13H2,1-2H3/p+1/t14-/m0/s1.
What are the key properties of 7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethyl-8-piperazin-4-ium-1-ylpurine-2,6-dione?
7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethyl-8-piperazin-4-ium-1-ylpurine-2,6-dione has a molecular weight of 415.47 g/mol, XLogP of -1.74, 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-phenoxypropyl]-1,3-dimethyl-8-piperazin-4-ium-1-ylpurine-2,6-dione is sourced from PubChem (CID 7011849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).