7-[3-(2-chlorophenoxy)-2-hydroxypropyl]-8-(2-hydroxypropylamino)-3-methylpurine-2,6-dione

C18H22ClN5O5 — CID 91901258

IUPAC7-[3-(2-chlorophenoxy)-2-hydroxypropyl]-8-(2-hydroxypropylamino)-3-methylpurine-2,6-dione
SMILESCC(O)CNc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(O)COc1ccccc1Cl
InChIInChI=1S/C18H22ClN5O5/c1-10(25)7-20-17-21-15-14(16(27)22-18(28)23(15)2)24(17)8-11(26)9-29-13-6-4-3-5-12(13)19/h3-6,10-11,25-26H,7-9H2,1-2H3,(H,20,21)(H,22,27,28)
InChIKeyOGQQGPOXLDESKF-UHFFFAOYSA-N
MW423.86 g/mol
LogP0.31
Rot. Bonds8

About 7-[3-(2-chlorophenoxy)-2-hydroxypropyl]-8-(2-hydroxypropylamino)-3-methylpurine-2,6-dione

7-[3-(2-chlorophenoxy)-2-hydroxypropyl]-8-(2-hydroxypropylamino)-3-methylpurine-2,6-dione (PubChem CID 91901258) has the molecular formula C18H22ClN5O5 and a molecular weight of 423.86 g/mol. Its IUPAC name is 7-[3-(2-chlorophenoxy)-2-hydroxypropyl]-8-(2-hydroxypropylamino)-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-[3-(2-chlorophenoxy)-2-hydroxypropyl]-8-(2-hydroxypropylamino)-3-methylpurine-2,6-dione
PubChem CID91901258
Molecular FormulaC18H22ClN5O5
Molecular Weight423.86 g/mol
Exact Mass423.13
IUPAC Name7-[3-(2-chlorophenoxy)-2-hydroxypropyl]-8-(2-hydroxypropylamino)-3-methylpurine-2,6-dione
SMILESCC(O)CNc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(O)COc1ccccc1Cl
InChIInChI=1S/C18H22ClN5O5/c1-10(25)7-20-17-21-15-14(16(27)22-18(28)23(15)2)24(17)8-11(26)9-29-13-6-4-3-5-12(13)19/h3-6,10-11,25-26H,7-9H2,1-2H3,(H,20,21)(H,22,27,28)
InChIKeyOGQQGPOXLDESKF-UHFFFAOYSA-N
XLogP0.31
TPSA134.40 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.86
LogP ≤ 50.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

7-[(2S)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-8-[[(2R)-2-hydroxypropyl]amino]-3-methylpurine-2,6-dione
CID 99806482
8-(butylamino)-7-[3-(2-chlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione
CID 91901250
7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[[(2R)-2-hydroxypropyl]amino]-3-methylpurine-2,6-dione
CID 41435141
7-[2-hydroxy-3-(4-methylphenoxy)propyl]-8-(2-hydroxypropylamino)-3-methylpurine-2,6-dione
CID 3814053
8-(ethylamino)-7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione
CID 3132253
7-[(2R)-3-(2-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 99806377
2-[[7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-2,6-dioxopurin-8-yl]amino]acetic acid
CID 3255059
7-[(2R)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methyl-8-(2-phenylethylamino)purine-2,6-dione
CID 41476167
2-[[7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-2,6-dioxopurin-8-yl]amino]ethyl-dimethylazanium
CID 7109210
8-hydrazinyl-7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione
CID 7007070
7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-(2-methylpropylamino)purine-2,6-dione
CID 16805172
7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-[(4-methylphenyl)methylamino]purine-2,6-dione
CID 1115621

Frequently Asked Questions

What is the IUPAC name of 7-[3-(2-chlorophenoxy)-2-hydroxypropyl]-8-(2-hydroxypropylamino)-3-methylpurine-2,6-dione?
The IUPAC name of 7-[3-(2-chlorophenoxy)-2-hydroxypropyl]-8-(2-hydroxypropylamino)-3-methylpurine-2,6-dione (CID 91901258) is 7-[3-(2-chlorophenoxy)-2-hydroxypropyl]-8-(2-hydroxypropylamino)-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-[3-(2-chlorophenoxy)-2-hydroxypropyl]-8-(2-hydroxypropylamino)-3-methylpurine-2,6-dione?
The canonical SMILES for 7-[3-(2-chlorophenoxy)-2-hydroxypropyl]-8-(2-hydroxypropylamino)-3-methylpurine-2,6-dione is CC(O)CNc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(O)COc1ccccc1Cl.
What is the InChIKey of 7-[3-(2-chlorophenoxy)-2-hydroxypropyl]-8-(2-hydroxypropylamino)-3-methylpurine-2,6-dione?
The InChIKey is OGQQGPOXLDESKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN5O5/c1-10(25)7-20-17-21-15-14(16(27)22-18(28)23(15)2)24(17)8-11(26)9-29-13-6-4-3-5-12(13)19/h3-6,10-11,25-26H,7-9H2,1-2H3,(H,20,21)(H,22,27,28).
What are the key properties of 7-[3-(2-chlorophenoxy)-2-hydroxypropyl]-8-(2-hydroxypropylamino)-3-methylpurine-2,6-dione?
7-[3-(2-chlorophenoxy)-2-hydroxypropyl]-8-(2-hydroxypropylamino)-3-methylpurine-2,6-dione has a molecular weight of 423.86 g/mol, XLogP of 0.31, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(2-chlorophenoxy)-2-hydroxypropyl]-8-(2-hydroxypropylamino)-3-methylpurine-2,6-dione is sourced from PubChem (CID 91901258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).