8-butoxy-7-[(4-chlorophenyl)methyl]-2-hydroxy-1-(3-hydroxypropyl)-3-methyl-2H-purin-6-one

C20H27ClN4O4 — CID 139452274

IUPAC8-butoxy-7-[(4-chlorophenyl)methyl]-2-hydroxy-1-(3-hydroxypropyl)-3-methyl-2H-purin-6-one
SMILESCCCCOc1nc2c(n1Cc1ccc(Cl)cc1)C(=O)N(CCCO)C(O)N2C
InChIInChI=1S/C20H27ClN4O4/c1-3-4-12-29-19-22-17-16(25(19)13-14-6-8-15(21)9-7-14)18(27)24(10-5-11-26)20(28)23(17)2/h6-9,20,26,28H,3-5,10-13H2,1-2H3
InChIKeyGCEGUHZZBSVIQN-UHFFFAOYSA-N
MW422.91 g/mol
LogP2.31
Rot. Bonds9

About 8-butoxy-7-[(4-chlorophenyl)methyl]-2-hydroxy-1-(3-hydroxypropyl)-3-methyl-2H-purin-6-one

8-butoxy-7-[(4-chlorophenyl)methyl]-2-hydroxy-1-(3-hydroxypropyl)-3-methyl-2H-purin-6-one (PubChem CID 139452274) has the molecular formula C20H27ClN4O4 and a molecular weight of 422.91 g/mol. Its IUPAC name is 8-butoxy-7-[(4-chlorophenyl)methyl]-2-hydroxy-1-(3-hydroxypropyl)-3-methyl-2H-purin-6-one.

Molecular Properties

Compound Name8-butoxy-7-[(4-chlorophenyl)methyl]-2-hydroxy-1-(3-hydroxypropyl)-3-methyl-2H-purin-6-one
PubChem CID139452274
Molecular FormulaC20H27ClN4O4
Molecular Weight422.91 g/mol
Exact Mass422.17
IUPAC Name8-butoxy-7-[(4-chlorophenyl)methyl]-2-hydroxy-1-(3-hydroxypropyl)-3-methyl-2H-purin-6-one
SMILESCCCCOc1nc2c(n1Cc1ccc(Cl)cc1)C(=O)N(CCCO)C(O)N2C
InChIInChI=1S/C20H27ClN4O4/c1-3-4-12-29-19-22-17-16(25(19)13-14-6-8-15(21)9-7-14)18(27)24(10-5-11-26)20(28)23(17)2/h6-9,20,26,28H,3-5,10-13H2,1-2H3
InChIKeyGCEGUHZZBSVIQN-UHFFFAOYSA-N
XLogP2.31
TPSA91.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.91
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-[(4-chlorophenyl)methyl]-2-hydroxy-1,8-bis(3-hydroxypropyl)-3-methyl-2H-purin-6-one
CID 129112667
7-[(4-chlorophenyl)methyl]-2-hydroxy-1-(3-hydroxypropyl)-3-methyl-8-(propylamino)-2H-purin-6-one
CID 135268820
7-[(4-chlorophenyl)methyl]-8-ethoxy-1-(3-hydroxypropyl)-2-methoxy-3-methyl-2H-purin-6-one
CID 129112527
6-butoxy-5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-2-oxoimidazo[4,5-c][1,2,6]thiadiazin-4-one
CID 129112779
7-[(4-chlorophenyl)methyl]-8-[3-chloro-5-(trifluoromethoxy)phenoxy]-2-hydroxy-1-(3-hydroxypropyl)-3-methyl-2H-purin-6-one
CID 146200344
9-[(4-chlorophenyl)methyl]-6-(3-hydroxypropyl)-2-methyl-10-[(6-methyl-3-pyridinyl)methoxy]-4-oxa-2,6,9,11-tetrazatricyclo[6.3.0.03,5]undeca-1(8),10-dien-7-one
CID 135269262
7-[(4-fluorophenyl)methyl]-2-hydroxy-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethyl)phenoxy]-2H-purin-6-one
CID 130446041
7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-propoxypurin-1-ium-2,6-dione
CID 144707495
8-butyl-5-[(4-chlorophenyl)methyl]-4-propoxy-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione
CID 159673894
7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-pentoxypurine-2,6-dione
CID 90403103
(10R)-5-[(4-chlorophenyl)methyl]-8-(3-hydroxypropyl)-4-propan-2-yloxy-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione
CID 139478314
7-[(4-chlorophenyl)methyl]-8-(5-hydroxypentoxy)-1,3-dimethylpurine-2,6-dione
CID 90403994

Frequently Asked Questions

What is the IUPAC name of 8-butoxy-7-[(4-chlorophenyl)methyl]-2-hydroxy-1-(3-hydroxypropyl)-3-methyl-2H-purin-6-one?
The IUPAC name of 8-butoxy-7-[(4-chlorophenyl)methyl]-2-hydroxy-1-(3-hydroxypropyl)-3-methyl-2H-purin-6-one (CID 139452274) is 8-butoxy-7-[(4-chlorophenyl)methyl]-2-hydroxy-1-(3-hydroxypropyl)-3-methyl-2H-purin-6-one.
What is the SMILES notation for 8-butoxy-7-[(4-chlorophenyl)methyl]-2-hydroxy-1-(3-hydroxypropyl)-3-methyl-2H-purin-6-one?
The canonical SMILES for 8-butoxy-7-[(4-chlorophenyl)methyl]-2-hydroxy-1-(3-hydroxypropyl)-3-methyl-2H-purin-6-one is CCCCOc1nc2c(n1Cc1ccc(Cl)cc1)C(=O)N(CCCO)C(O)N2C.
What is the InChIKey of 8-butoxy-7-[(4-chlorophenyl)methyl]-2-hydroxy-1-(3-hydroxypropyl)-3-methyl-2H-purin-6-one?
The InChIKey is GCEGUHZZBSVIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN4O4/c1-3-4-12-29-19-22-17-16(25(19)13-14-6-8-15(21)9-7-14)18(27)24(10-5-11-26)20(28)23(17)2/h6-9,20,26,28H,3-5,10-13H2,1-2H3.
What are the key properties of 8-butoxy-7-[(4-chlorophenyl)methyl]-2-hydroxy-1-(3-hydroxypropyl)-3-methyl-2H-purin-6-one?
8-butoxy-7-[(4-chlorophenyl)methyl]-2-hydroxy-1-(3-hydroxypropyl)-3-methyl-2H-purin-6-one has a molecular weight of 422.91 g/mol, XLogP of 2.31, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-butoxy-7-[(4-chlorophenyl)methyl]-2-hydroxy-1-(3-hydroxypropyl)-3-methyl-2H-purin-6-one is sourced from PubChem (CID 139452274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).