7-[(2R)-3-(2-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione

C19H22ClN5O4 — CID 99806377

IUPAC7-[(2R)-3-(2-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(N1CCCC1)n2C[C@@H](O)COc1ccccc1Cl
InChIInChI=1S/C19H22ClN5O4/c1-23-16-15(17(27)22-19(23)28)25(18(21-16)24-8-4-5-9-24)10-12(26)11-29-14-7-3-2-6-13(14)20/h2-3,6-7,12,26H,4-5,8-11H2,1H3,(H,22,27,28)/t12-/m1/s1
InChIKeyNXEJSUFUNVKZCO-GFCCVEGCSA-N
MW419.87 g/mol
LogP1.12
Rot. Bonds6

About 7-[(2R)-3-(2-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione

7-[(2R)-3-(2-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione (PubChem CID 99806377) has the molecular formula C19H22ClN5O4 and a molecular weight of 419.87 g/mol. Its IUPAC name is 7-[(2R)-3-(2-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(2R)-3-(2-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
PubChem CID99806377
Molecular FormulaC19H22ClN5O4
Molecular Weight419.87 g/mol
Exact Mass419.14
IUPAC Name7-[(2R)-3-(2-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(N1CCCC1)n2C[C@@H](O)COc1ccccc1Cl
InChIInChI=1S/C19H22ClN5O4/c1-23-16-15(17(27)22-19(23)28)25(18(21-16)24-8-4-5-9-24)10-12(26)11-29-14-7-3-2-6-13(14)20/h2-3,6-7,12,26H,4-5,8-11H2,1H3,(H,22,27,28)/t12-/m1/s1
InChIKeyNXEJSUFUNVKZCO-GFCCVEGCSA-N
XLogP1.12
TPSA105.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.87
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

7-[3-(2-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-morpholin-4-ylpurine-2,6-dione
CID 91901264
7-[(2R)-3-(2-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-morpholin-4-ylpurine-2,6-dione
CID 99806421
7-(2-hydroxy-3-naphthalen-2-yloxypropyl)-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 3161985
7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 3144895
8-(azepan-1-yl)-7-(2-hydroxy-3-naphthalen-2-yloxypropyl)-3-methylpurine-2,6-dione
CID 4304690
7-[(2S)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione
CID 99806495
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)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-8-(4-ethylpiperazin-1-yl)-3-methylpurine-2,6-dione
CID 99806537
7-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methyl-8-(3-methylpiperidin-1-yl)purine-2,6-dione
CID 16805336
7-[2-hydroxy-3-(4-iodophenoxy)propyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione
CID 3104090
7-[(2R)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methylpurine-2,6-dione
CID 987004

Frequently Asked Questions

What is the IUPAC name of 7-[(2R)-3-(2-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione?
The IUPAC name of 7-[(2R)-3-(2-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione (CID 99806377) is 7-[(2R)-3-(2-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione.
What is the SMILES notation for 7-[(2R)-3-(2-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione?
The canonical SMILES for 7-[(2R)-3-(2-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCC1)n2C[C@@H](O)COc1ccccc1Cl.
What is the InChIKey of 7-[(2R)-3-(2-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione?
The InChIKey is NXEJSUFUNVKZCO-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H22ClN5O4/c1-23-16-15(17(27)22-19(23)28)25(18(21-16)24-8-4-5-9-24)10-12(26)11-29-14-7-3-2-6-13(14)20/h2-3,6-7,12,26H,4-5,8-11H2,1H3,(H,22,27,28)/t12-/m1/s1.
What are the key properties of 7-[(2R)-3-(2-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione?
7-[(2R)-3-(2-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione has a molecular weight of 419.87 g/mol, XLogP of 1.12, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R)-3-(2-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione is sourced from PubChem (CID 99806377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).