7-[2-hydroxy-3-(4-methylphenoxy)propyl]-8-(2-hydroxypropylamino)-3-methylpurine-2,6-dione

C19H25N5O5 — CID 3814053

IUPAC7-[2-hydroxy-3-(4-methylphenoxy)propyl]-8-(2-hydroxypropylamino)-3-methylpurine-2,6-dione
SMILESCc1ccc(OCC(O)Cn2c(NCC(C)O)nc3c2c(=O)[nH]c(=O)n3C)cc1
InChIInChI=1S/C19H25N5O5/c1-11-4-6-14(7-5-11)29-10-13(26)9-24-15-16(21-18(24)20-8-12(2)25)23(3)19(28)22-17(15)27/h4-7,12-13,25-26H,8-10H2,1-3H3,(H,20,21)(H,22,27,28)
InChIKeyBMXXPPHNLMITML-UHFFFAOYSA-N
MW403.44 g/mol
LogP-0.04
Rot. Bonds8

About 7-[2-hydroxy-3-(4-methylphenoxy)propyl]-8-(2-hydroxypropylamino)-3-methylpurine-2,6-dione

7-[2-hydroxy-3-(4-methylphenoxy)propyl]-8-(2-hydroxypropylamino)-3-methylpurine-2,6-dione (PubChem CID 3814053) has the molecular formula C19H25N5O5 and a molecular weight of 403.44 g/mol. Its IUPAC name is 7-[2-hydroxy-3-(4-methylphenoxy)propyl]-8-(2-hydroxypropylamino)-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-[2-hydroxy-3-(4-methylphenoxy)propyl]-8-(2-hydroxypropylamino)-3-methylpurine-2,6-dione
PubChem CID3814053
Molecular FormulaC19H25N5O5
Molecular Weight403.44 g/mol
Exact Mass403.19
IUPAC Name7-[2-hydroxy-3-(4-methylphenoxy)propyl]-8-(2-hydroxypropylamino)-3-methylpurine-2,6-dione
SMILESCc1ccc(OCC(O)Cn2c(NCC(C)O)nc3c2c(=O)[nH]c(=O)n3C)cc1
InChIInChI=1S/C19H25N5O5/c1-11-4-6-14(7-5-11)29-10-13(26)9-24-15-16(21-18(24)20-8-12(2)25)23(3)19(28)22-17(15)27/h4-7,12-13,25-26H,8-10H2,1-3H3,(H,20,21)(H,22,27,28)
InChIKeyBMXXPPHNLMITML-UHFFFAOYSA-N
XLogP-0.04
TPSA134.40 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 5-0.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 7-[2-hydroxy-3-(4-methylphenoxy)propyl]-8-(2-hydroxypropylamino)-3-methylpurine-2,6-dione with MolForge

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Related Compounds

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-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-(2-methylpropylamino)purine-2,6-dione
CID 16805172
7-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-8-(3-propan-2-yloxypropylamino)purine-2,6-dione
CID 41003590
7-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(2-methylpropylamino)purine-2,6-dione
CID 40692650
7-[3-(2-chlorophenoxy)-2-hydroxypropyl]-8-(2-hydroxypropylamino)-3-methylpurine-2,6-dione
CID 91901258
7-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-8-(3-morpholin-4-ylpropylamino)purine-2,6-dione
CID 7010771
7-[(2S)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-8-[[(2R)-2-hydroxypropyl]amino]-3-methylpurine-2,6-dione
CID 99806482
8-(benzylamino)-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione
CID 3107945
7-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-8-(3-morpholin-4-ium-4-ylpropylamino)purine-2,6-dione
CID 7010770
7-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-(pentylamino)purine-2,6-dione
CID 41475588
8-(benzylamino)-7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione
CID 1103217

Frequently Asked Questions

What is the IUPAC name of 7-[2-hydroxy-3-(4-methylphenoxy)propyl]-8-(2-hydroxypropylamino)-3-methylpurine-2,6-dione?
The IUPAC name of 7-[2-hydroxy-3-(4-methylphenoxy)propyl]-8-(2-hydroxypropylamino)-3-methylpurine-2,6-dione (CID 3814053) is 7-[2-hydroxy-3-(4-methylphenoxy)propyl]-8-(2-hydroxypropylamino)-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-[2-hydroxy-3-(4-methylphenoxy)propyl]-8-(2-hydroxypropylamino)-3-methylpurine-2,6-dione?
The canonical SMILES for 7-[2-hydroxy-3-(4-methylphenoxy)propyl]-8-(2-hydroxypropylamino)-3-methylpurine-2,6-dione is Cc1ccc(OCC(O)Cn2c(NCC(C)O)nc3c2c(=O)[nH]c(=O)n3C)cc1.
What is the InChIKey of 7-[2-hydroxy-3-(4-methylphenoxy)propyl]-8-(2-hydroxypropylamino)-3-methylpurine-2,6-dione?
The InChIKey is BMXXPPHNLMITML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O5/c1-11-4-6-14(7-5-11)29-10-13(26)9-24-15-16(21-18(24)20-8-12(2)25)23(3)19(28)22-17(15)27/h4-7,12-13,25-26H,8-10H2,1-3H3,(H,20,21)(H,22,27,28).
What are the key properties of 7-[2-hydroxy-3-(4-methylphenoxy)propyl]-8-(2-hydroxypropylamino)-3-methylpurine-2,6-dione?
7-[2-hydroxy-3-(4-methylphenoxy)propyl]-8-(2-hydroxypropylamino)-3-methylpurine-2,6-dione has a molecular weight of 403.44 g/mol, XLogP of -0.04, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-hydroxy-3-(4-methylphenoxy)propyl]-8-(2-hydroxypropylamino)-3-methylpurine-2,6-dione is sourced from PubChem (CID 3814053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).