7-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(2-methylpropylamino)purine-2,6-dione

C21H29N5O4 — CID 40692650

IUPAC7-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(2-methylpropylamino)purine-2,6-dione
SMILESCc1ccc(OC[C@H](O)Cn2c(NCC(C)C)nc3c2c(=O)[nH]c(=O)n3C)cc1C
InChIInChI=1S/C21H29N5O4/c1-12(2)9-22-20-23-18-17(19(28)24-21(29)25(18)5)26(20)10-15(27)11-30-16-7-6-13(3)14(4)8-16/h6-8,12,15,27H,9-11H2,1-5H3,(H,22,23)(H,24,28,29)/t15-/m1/s1
InChIKeyHOGCFUVSEPTSBG-OAHLLOKOSA-N
MW415.49 g/mol
LogP1.55
Rot. Bonds8

About 7-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(2-methylpropylamino)purine-2,6-dione

7-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(2-methylpropylamino)purine-2,6-dione (PubChem CID 40692650) has the molecular formula C21H29N5O4 and a molecular weight of 415.49 g/mol. Its IUPAC name is 7-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(2-methylpropylamino)purine-2,6-dione.

Molecular Properties

Compound Name7-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(2-methylpropylamino)purine-2,6-dione
PubChem CID40692650
Molecular FormulaC21H29N5O4
Molecular Weight415.49 g/mol
Exact Mass415.22
IUPAC Name7-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(2-methylpropylamino)purine-2,6-dione
SMILESCc1ccc(OC[C@H](O)Cn2c(NCC(C)C)nc3c2c(=O)[nH]c(=O)n3C)cc1C
InChIInChI=1S/C21H29N5O4/c1-12(2)9-22-20-23-18-17(19(28)24-21(29)25(18)5)26(20)10-15(27)11-30-16-7-6-13(3)14(4)8-16/h6-8,12,15,27H,9-11H2,1-5H3,(H,22,23)(H,24,28,29)/t15-/m1/s1
InChIKeyHOGCFUVSEPTSBG-OAHLLOKOSA-N
XLogP1.55
TPSA114.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 7-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(2-methylpropylamino)purine-2,6-dione with MolForge

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Related Compounds

7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-(2-methylpropylamino)purine-2,6-dione
CID 16805172
7-[(2S)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(pentylamino)purine-2,6-dione
CID 40692660
7-[2-hydroxy-3-(4-methylphenoxy)propyl]-8-(2-hydroxypropylamino)-3-methylpurine-2,6-dione
CID 3814053
7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[[(2R)-2-hydroxypropyl]amino]-3-methylpurine-2,6-dione
CID 41435141
8-(2-hydroxyethylamino)-7-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methylpurine-2,6-dione
CID 40537553
7-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-8-(3-propan-2-yloxypropylamino)purine-2,6-dione
CID 41003590
7-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-(pentylamino)purine-2,6-dione
CID 41475588
7-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(3-methylphenoxy)purine-2,6-dione
CID 99806456
7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(3,4-dimethylphenoxy)-3-methylpurine-2,6-dione
CID 124906797
8-(benzylamino)-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione
CID 3107945
7-[(2S)-3-(3-ethylphenoxy)-2-hydroxypropyl]-8-(2-hydroxyethylamino)-3-methylpurine-2,6-dione
CID 40692624
7-[(2S)-2-hydroxy-3-phenoxypropyl]-8-(3-hydroxypropylamino)-3-methylpurine-2,6-dione
CID 7006885

Frequently Asked Questions

What is the IUPAC name of 7-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(2-methylpropylamino)purine-2,6-dione?
The IUPAC name of 7-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(2-methylpropylamino)purine-2,6-dione (CID 40692650) is 7-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(2-methylpropylamino)purine-2,6-dione.
What is the SMILES notation for 7-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(2-methylpropylamino)purine-2,6-dione?
The canonical SMILES for 7-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(2-methylpropylamino)purine-2,6-dione is Cc1ccc(OC[C@H](O)Cn2c(NCC(C)C)nc3c2c(=O)[nH]c(=O)n3C)cc1C.
What is the InChIKey of 7-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(2-methylpropylamino)purine-2,6-dione?
The InChIKey is HOGCFUVSEPTSBG-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H29N5O4/c1-12(2)9-22-20-23-18-17(19(28)24-21(29)25(18)5)26(20)10-15(27)11-30-16-7-6-13(3)14(4)8-16/h6-8,12,15,27H,9-11H2,1-5H3,(H,22,23)(H,24,28,29)/t15-/m1/s1.
What are the key properties of 7-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(2-methylpropylamino)purine-2,6-dione?
7-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(2-methylpropylamino)purine-2,6-dione has a molecular weight of 415.49 g/mol, XLogP of 1.55, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(2-methylpropylamino)purine-2,6-dione is sourced from PubChem (CID 40692650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).