1-butyl-8-chloro-3-ethyl-7-prop-2-enylpurine-2,6-dione;8-chloro-3-ethyl-1-(3-hydroxypropyl)-7-prop-2-enylpurine-2,6-dione

C27H36Cl2N8O5 — CID 162078725

IUPAC1-butyl-8-chloro-3-ethyl-7-prop-2-enylpurine-2,6-dione;8-chloro-3-ethyl-1-(3-hydroxypropyl)-7-prop-2-enylpurine-2,6-dione
SMILESC=CCn1c(Cl)nc2c1c(=O)n(CCCC)c(=O)n2CC.C=CCn1c(Cl)nc2c1c(=O)n(CCCO)c(=O)n2CC
InChIInChI=1S/C14H19ClN4O2.C13H17ClN4O3/c1-4-7-9-19-12(20)10-11(17(6-3)14(19)21)16-13(15)18(10)8-5-2;1-3-6-17-9-10(15-12(17)14)16(4-2)13(21)18(11(9)20)7-5-8-19/h5H,2,4,6-9H2,1,3H3;3,19H,1,4-8H2,2H3
InChIKeyZCAZSMADEWIJBC-UHFFFAOYSA-N
MW623.54 g/mol
LogP2.62
Rot. Bonds12

About 1-butyl-8-chloro-3-ethyl-7-prop-2-enylpurine-2,6-dione;8-chloro-3-ethyl-1-(3-hydroxypropyl)-7-prop-2-enylpurine-2,6-dione

1-butyl-8-chloro-3-ethyl-7-prop-2-enylpurine-2,6-dione;8-chloro-3-ethyl-1-(3-hydroxypropyl)-7-prop-2-enylpurine-2,6-dione (PubChem CID 162078725) has the molecular formula C27H36Cl2N8O5 and a molecular weight of 623.54 g/mol. Its IUPAC name is 1-butyl-8-chloro-3-ethyl-7-prop-2-enylpurine-2,6-dione;8-chloro-3-ethyl-1-(3-hydroxypropyl)-7-prop-2-enylpurine-2,6-dione.

Molecular Properties

Compound Name1-butyl-8-chloro-3-ethyl-7-prop-2-enylpurine-2,6-dione;8-chloro-3-ethyl-1-(3-hydroxypropyl)-7-prop-2-enylpurine-2,6-dione
PubChem CID162078725
Molecular FormulaC27H36Cl2N8O5
Molecular Weight623.54 g/mol
Exact Mass622.22
IUPAC Name1-butyl-8-chloro-3-ethyl-7-prop-2-enylpurine-2,6-dione;8-chloro-3-ethyl-1-(3-hydroxypropyl)-7-prop-2-enylpurine-2,6-dione
SMILESC=CCn1c(Cl)nc2c1c(=O)n(CCCC)c(=O)n2CC.C=CCn1c(Cl)nc2c1c(=O)n(CCCO)c(=O)n2CC
InChIInChI=1S/C14H19ClN4O2.C13H17ClN4O3/c1-4-7-9-19-12(20)10-11(17(6-3)14(19)21)16-13(15)18(10)8-5-2;1-3-6-17-9-10(15-12(17)14)16(4-2)13(21)18(11(9)20)7-5-8-19/h5H,2,4,6-9H2,1,3H3;3,19H,1,4-8H2,2H3
InChIKeyZCAZSMADEWIJBC-UHFFFAOYSA-N
XLogP2.62
TPSA143.87 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.54
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 1-butyl-8-chloro-3-ethyl-7-prop-2-enylpurine-2,6-dione;8-chloro-3-ethyl-1-(3-hydroxypropyl)-7-prop-2-enylpurine-2,6-dione with MolForge

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Related Compounds

3-butyl-8-(hydroxymethyl)-1-prop-2-enyl-7-propylpurine-2,6-dione
CID 71900474
3-bromopropoxy-tert-butyl-dimethylsilane;1-butyl-8-chloro-3-ethyl-7-prop-2-enylpurine-2,6-dione;8-chloro-3-ethyl-7-prop-2-enylpurine-2,6-dione
CID 159159798
7-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-pentylpurine-2,6-dione
CID 123505460
3-butyl-1-ethyl-8-(hydroxymethyl)-7-propylpurine-2,6-dione
CID 110882468
1-butyl-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
CID 12612565
1,3-dibutyl-7-(3-hydroxypropyl)purine-2,6-dione
CID 57299123
8-bromo-1-butyl-7-ethyl-3-methylpurine-2,6-dione
CID 90440976
1-(bromomethyl)-8-chloro-7-ethyl-3-methylpurine-2,6-dione
CID 67170826
8-chloro-1-methyl-7-prop-2-enyl-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione
CID 59299565
1,3-diethyl-8-(3-hydroxypropylamino)-7-methylpurine-2,6-dione
CID 82464460
1,3-diethyl-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione
CID 23042184
7-(5,6-dihydroxyhexyl)-3-ethyl-1-prop-2-enylpurine-2,6-dione
CID 15023889

Frequently Asked Questions

What is the IUPAC name of 1-butyl-8-chloro-3-ethyl-7-prop-2-enylpurine-2,6-dione;8-chloro-3-ethyl-1-(3-hydroxypropyl)-7-prop-2-enylpurine-2,6-dione?
The IUPAC name of 1-butyl-8-chloro-3-ethyl-7-prop-2-enylpurine-2,6-dione;8-chloro-3-ethyl-1-(3-hydroxypropyl)-7-prop-2-enylpurine-2,6-dione (CID 162078725) is 1-butyl-8-chloro-3-ethyl-7-prop-2-enylpurine-2,6-dione;8-chloro-3-ethyl-1-(3-hydroxypropyl)-7-prop-2-enylpurine-2,6-dione.
What is the SMILES notation for 1-butyl-8-chloro-3-ethyl-7-prop-2-enylpurine-2,6-dione;8-chloro-3-ethyl-1-(3-hydroxypropyl)-7-prop-2-enylpurine-2,6-dione?
The canonical SMILES for 1-butyl-8-chloro-3-ethyl-7-prop-2-enylpurine-2,6-dione;8-chloro-3-ethyl-1-(3-hydroxypropyl)-7-prop-2-enylpurine-2,6-dione is C=CCn1c(Cl)nc2c1c(=O)n(CCCC)c(=O)n2CC.C=CCn1c(Cl)nc2c1c(=O)n(CCCO)c(=O)n2CC.
What is the InChIKey of 1-butyl-8-chloro-3-ethyl-7-prop-2-enylpurine-2,6-dione;8-chloro-3-ethyl-1-(3-hydroxypropyl)-7-prop-2-enylpurine-2,6-dione?
The InChIKey is ZCAZSMADEWIJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN4O2.C13H17ClN4O3/c1-4-7-9-19-12(20)10-11(17(6-3)14(19)21)16-13(15)18(10)8-5-2;1-3-6-17-9-10(15-12(17)14)16(4-2)13(21)18(11(9)20)7-5-8-19/h5H,2,4,6-9H2,1,3H3;3,19H,1,4-8H2,2H3.
What are the key properties of 1-butyl-8-chloro-3-ethyl-7-prop-2-enylpurine-2,6-dione;8-chloro-3-ethyl-1-(3-hydroxypropyl)-7-prop-2-enylpurine-2,6-dione?
1-butyl-8-chloro-3-ethyl-7-prop-2-enylpurine-2,6-dione;8-chloro-3-ethyl-1-(3-hydroxypropyl)-7-prop-2-enylpurine-2,6-dione has a molecular weight of 623.54 g/mol, XLogP of 2.62, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-8-chloro-3-ethyl-7-prop-2-enylpurine-2,6-dione;8-chloro-3-ethyl-1-(3-hydroxypropyl)-7-prop-2-enylpurine-2,6-dione is sourced from PubChem (CID 162078725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).