1-(3-hydroxypropyl)-7-[[4-(iodomethyl)phenyl]methyl]-3-methyl-8-propoxypurine-2,6-dione

C20H25IN4O4 — CID 130445695

IUPAC1-(3-hydroxypropyl)-7-[[4-(iodomethyl)phenyl]methyl]-3-methyl-8-propoxypurine-2,6-dione
SMILESCCCOc1nc2c(c(=O)n(CCCO)c(=O)n2C)n1Cc1ccc(CI)cc1
InChIInChI=1S/C20H25IN4O4/c1-3-11-29-19-22-17-16(18(27)24(9-4-10-26)20(28)23(17)2)25(19)13-15-7-5-14(12-21)6-8-15/h5-8,26H,3-4,9-13H2,1-2H3
InChIKeyRRPUOQSNIRVJOG-UHFFFAOYSA-N
MW512.35 g/mol
LogP2.05
Rot. Bonds9

About 1-(3-hydroxypropyl)-7-[[4-(iodomethyl)phenyl]methyl]-3-methyl-8-propoxypurine-2,6-dione

1-(3-hydroxypropyl)-7-[[4-(iodomethyl)phenyl]methyl]-3-methyl-8-propoxypurine-2,6-dione (PubChem CID 130445695) has the molecular formula C20H25IN4O4 and a molecular weight of 512.35 g/mol. Its IUPAC name is 1-(3-hydroxypropyl)-7-[[4-(iodomethyl)phenyl]methyl]-3-methyl-8-propoxypurine-2,6-dione.

Molecular Properties

Compound Name1-(3-hydroxypropyl)-7-[[4-(iodomethyl)phenyl]methyl]-3-methyl-8-propoxypurine-2,6-dione
PubChem CID130445695
Molecular FormulaC20H25IN4O4
Molecular Weight512.35 g/mol
Exact Mass512.09
IUPAC Name1-(3-hydroxypropyl)-7-[[4-(iodomethyl)phenyl]methyl]-3-methyl-8-propoxypurine-2,6-dione
SMILESCCCOc1nc2c(c(=O)n(CCCO)c(=O)n2C)n1Cc1ccc(CI)cc1
InChIInChI=1S/C20H25IN4O4/c1-3-11-29-19-22-17-16(18(27)24(9-4-10-26)20(28)23(17)2)25(19)13-15-7-5-14(12-21)6-8-15/h5-8,26H,3-4,9-13H2,1-2H3
InChIKeyRRPUOQSNIRVJOG-UHFFFAOYSA-N
XLogP2.05
TPSA91.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.35
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-pentoxypurine-2,6-dione
CID 90403103
CID 123831791
CID 123831791
7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-propan-2-yloxypurine-2,6-dione
CID 90402460
7-[(4-chlorophenyl)methyl]-8-(5-hydroxypentoxy)-1,3-dimethylpurine-2,6-dione
CID 90403994
1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione
CID 162593363
7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[(6-methyl-3-pyridinyl)oxy]purine-2,6-dione
CID 90402542
7-[(4-chlorophenyl)methyl]-8-[2-(dimethylamino)ethoxy]-3-methyl-1-(3-nitrosopropyl)purine-2,6-dione
CID 129112851
1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenoxy)-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 135269387
8-ethoxy-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione
CID 90403364
7-[(5-chloro-2-pyridinyl)methyl]-8-(4-ethylphenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione
CID 90402795
7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-(4-propan-2-ylphenoxy)purine-2,6-dione
CID 90402757
8-(1-hydroxyethyl)-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 135269276

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypropyl)-7-[[4-(iodomethyl)phenyl]methyl]-3-methyl-8-propoxypurine-2,6-dione?
The IUPAC name of 1-(3-hydroxypropyl)-7-[[4-(iodomethyl)phenyl]methyl]-3-methyl-8-propoxypurine-2,6-dione (CID 130445695) is 1-(3-hydroxypropyl)-7-[[4-(iodomethyl)phenyl]methyl]-3-methyl-8-propoxypurine-2,6-dione.
What is the SMILES notation for 1-(3-hydroxypropyl)-7-[[4-(iodomethyl)phenyl]methyl]-3-methyl-8-propoxypurine-2,6-dione?
The canonical SMILES for 1-(3-hydroxypropyl)-7-[[4-(iodomethyl)phenyl]methyl]-3-methyl-8-propoxypurine-2,6-dione is CCCOc1nc2c(c(=O)n(CCCO)c(=O)n2C)n1Cc1ccc(CI)cc1.
What is the InChIKey of 1-(3-hydroxypropyl)-7-[[4-(iodomethyl)phenyl]methyl]-3-methyl-8-propoxypurine-2,6-dione?
The InChIKey is RRPUOQSNIRVJOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25IN4O4/c1-3-11-29-19-22-17-16(18(27)24(9-4-10-26)20(28)23(17)2)25(19)13-15-7-5-14(12-21)6-8-15/h5-8,26H,3-4,9-13H2,1-2H3.
What are the key properties of 1-(3-hydroxypropyl)-7-[[4-(iodomethyl)phenyl]methyl]-3-methyl-8-propoxypurine-2,6-dione?
1-(3-hydroxypropyl)-7-[[4-(iodomethyl)phenyl]methyl]-3-methyl-8-propoxypurine-2,6-dione has a molecular weight of 512.35 g/mol, XLogP of 2.05, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypropyl)-7-[[4-(iodomethyl)phenyl]methyl]-3-methyl-8-propoxypurine-2,6-dione is sourced from PubChem (CID 130445695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).