7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione

C20H25N5O5 — CID 3144895

IUPAC7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
SMILESCOc1ccc(OCC(O)Cn2c(N3CCCC3)nc3c2c(=O)[nH]c(=O)n3C)cc1
InChIInChI=1S/C20H25N5O5/c1-23-17-16(18(27)22-20(23)28)25(19(21-17)24-9-3-4-10-24)11-13(26)12-30-15-7-5-14(29-2)6-8-15/h5-8,13,26H,3-4,9-12H2,1-2H3,(H,22,27,28)
InChIKeyYLFRSJFRDQASRA-UHFFFAOYSA-N
MW415.45 g/mol
LogP0.47
Rot. Bonds7

About 7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione

7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione (PubChem CID 3144895) has the molecular formula C20H25N5O5 and a molecular weight of 415.45 g/mol. Its IUPAC name is 7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione.

Molecular Properties

Compound Name7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
PubChem CID3144895
Molecular FormulaC20H25N5O5
Molecular Weight415.45 g/mol
Exact Mass415.19
IUPAC Name7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
SMILESCOc1ccc(OCC(O)Cn2c(N3CCCC3)nc3c2c(=O)[nH]c(=O)n3C)cc1
InChIInChI=1S/C20H25N5O5/c1-23-17-16(18(27)22-20(23)28)25(19(21-17)24-9-3-4-10-24)11-13(26)12-30-15-7-5-14(29-2)6-8-15/h5-8,13,26H,3-4,9-12H2,1-2H3,(H,22,27,28)
InChIKeyYLFRSJFRDQASRA-UHFFFAOYSA-N
XLogP0.47
TPSA114.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

7-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione
CID 1048854
8-(azepan-1-yl)-7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methylpurine-2,6-dione
CID 982349
7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-morpholin-4-ylpurine-2,6-dione
CID 1014459
7-[2-hydroxy-3-(4-iodophenoxy)propyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione
CID 3104090
7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione
CID 91901273
7-[(2R)-2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 41476025
7-(2-hydroxy-3-naphthalen-2-yloxypropyl)-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 3161985
8-(azepan-1-yl)-7-(2-hydroxy-3-naphthalen-2-yloxypropyl)-3-methylpurine-2,6-dione
CID 4304690
7-[2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione
CID 3295488
7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-morpholin-4-ylpurine-2,6-dione
CID 980812
7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione
CID 41435151
7-[(2R)-2-hydroxy-3-naphthalen-2-yloxypropyl]-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methylpurine-2,6-dione
CID 98333571

Frequently Asked Questions

What is the IUPAC name of 7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione?
The IUPAC name of 7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione (CID 3144895) is 7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione.
What is the SMILES notation for 7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione?
The canonical SMILES for 7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione is COc1ccc(OCC(O)Cn2c(N3CCCC3)nc3c2c(=O)[nH]c(=O)n3C)cc1.
What is the InChIKey of 7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione?
The InChIKey is YLFRSJFRDQASRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O5/c1-23-17-16(18(27)22-20(23)28)25(19(21-17)24-9-3-4-10-24)11-13(26)12-30-15-7-5-14(29-2)6-8-15/h5-8,13,26H,3-4,9-12H2,1-2H3,(H,22,27,28).
What are the key properties of 7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione?
7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione has a molecular weight of 415.45 g/mol, XLogP of 0.47, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione is sourced from PubChem (CID 3144895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).