7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(2-hydroxyethylamino)-1,3-dimethylpurine-2,6-dione

C18H22ClN5O5 — CID 41475899

IUPAC7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(2-hydroxyethylamino)-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(NCCO)n2C[C@@H](O)COc2ccc(Cl)cc2)n(C)c1=O
InChIInChI=1S/C18H22ClN5O5/c1-22-15-14(16(27)23(2)18(22)28)24(17(21-15)20-7-8-25)9-12(26)10-29-13-5-3-11(19)4-6-13/h3-6,12,25-26H,7-10H2,1-2H3,(H,20,21)/t12-/m1/s1
InChIKeyDXEJVHLJCCYSNC-GFCCVEGCSA-N
MW423.86 g/mol
LogP-0.07
Rot. Bonds8

About 7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(2-hydroxyethylamino)-1,3-dimethylpurine-2,6-dione

7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(2-hydroxyethylamino)-1,3-dimethylpurine-2,6-dione (PubChem CID 41475899) has the molecular formula C18H22ClN5O5 and a molecular weight of 423.86 g/mol. Its IUPAC name is 7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(2-hydroxyethylamino)-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(2-hydroxyethylamino)-1,3-dimethylpurine-2,6-dione
PubChem CID41475899
Molecular FormulaC18H22ClN5O5
Molecular Weight423.86 g/mol
Exact Mass423.13
IUPAC Name7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(2-hydroxyethylamino)-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(NCCO)n2C[C@@H](O)COc2ccc(Cl)cc2)n(C)c1=O
InChIInChI=1S/C18H22ClN5O5/c1-22-15-14(16(27)23(2)18(22)28)24(17(21-15)20-7-8-25)9-12(26)10-29-13-5-3-11(19)4-6-13/h3-6,12,25-26H,7-10H2,1-2H3,(H,20,21)/t12-/m1/s1
InChIKeyDXEJVHLJCCYSNC-GFCCVEGCSA-N
XLogP-0.07
TPSA123.54 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.86
LogP ≤ 5-0.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(2-hydroxyethylamino)-1,3-dimethylpurine-2,6-dione with MolForge

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Related Compounds

8-(butylamino)-7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
CID 41475936
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
7-[(2S)-3-(2-chlorophenoxy)-2-hydroxypropyl]-8-(2-hydroxyethylamino)-1,3-dimethylpurine-2,6-dione
CID 30842633
7-[(2S)-2-hydroxy-3-phenoxypropyl]-8-(3-hydroxypropylamino)-1,3-dimethylpurine-2,6-dione
CID 7025426
7-[2-hydroxy-3-(4-methylphenoxy)propyl]-1,3-dimethyl-8-(pentylamino)purine-2,6-dione
CID 4264621
8-(hexylamino)-7-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
CID 40589118
7-(2,3-dihydroxypropyl)-8-(2-hydroxyethylamino)-1,3-dimethylpurine-2,6-dione
CID 3066707
7-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-8-(3-methoxypropylamino)-1,3-dimethylpurine-2,6-dione
CID 42476665
7-[(2R)-2-hydroxy-3-phenoxypropyl]-8-[[(2S)-2-hydroxypropyl]amino]-1,3-dimethylpurine-2,6-dione
CID 40692720
8-(hexylamino)-7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethylpurine-2,6-dione
CID 40637526
8-[2-(dimethylamino)ethylamino]-7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
CID 16805186

Frequently Asked Questions

What is the IUPAC name of 7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(2-hydroxyethylamino)-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(2-hydroxyethylamino)-1,3-dimethylpurine-2,6-dione (CID 41475899) is 7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(2-hydroxyethylamino)-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(2-hydroxyethylamino)-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(2-hydroxyethylamino)-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(NCCO)n2C[C@@H](O)COc2ccc(Cl)cc2)n(C)c1=O.
What is the InChIKey of 7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(2-hydroxyethylamino)-1,3-dimethylpurine-2,6-dione?
The InChIKey is DXEJVHLJCCYSNC-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H22ClN5O5/c1-22-15-14(16(27)23(2)18(22)28)24(17(21-15)20-7-8-25)9-12(26)10-29-13-5-3-11(19)4-6-13/h3-6,12,25-26H,7-10H2,1-2H3,(H,20,21)/t12-/m1/s1.
What are the key properties of 7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(2-hydroxyethylamino)-1,3-dimethylpurine-2,6-dione?
7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(2-hydroxyethylamino)-1,3-dimethylpurine-2,6-dione has a molecular weight of 423.86 g/mol, XLogP of -0.07, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(2-hydroxyethylamino)-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 41475899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).