7-but-2-ynyl-8-chloro-3-methylpurine-2,6-dione;7-but-2-ynyl-3-methylpurine-2,6-dione

C20H19ClN8O4 — CID 161224222

IUPAC7-but-2-ynyl-8-chloro-3-methylpurine-2,6-dione;7-but-2-ynyl-3-methylpurine-2,6-dione
SMILESCC#CCn1c(Cl)nc2c1c(=O)[nH]c(=O)n2C.CC#CCn1cnc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C10H9ClN4O2.C10H10N4O2/c1-3-4-5-15-6-7(12-9(15)11)14(2)10(17)13-8(6)16;1-3-4-5-14-6-11-8-7(14)9(15)12-10(16)13(8)2/h5H2,1-2H3,(H,13,16,17);6H,5H2,1-2H3,(H,12,15,16)
InChIKeyUXXHMIKYLBSHDN-UHFFFAOYSA-N
MW470.88 g/mol
LogP-0.45
Rot. Bonds2

About 7-but-2-ynyl-8-chloro-3-methylpurine-2,6-dione;7-but-2-ynyl-3-methylpurine-2,6-dione

7-but-2-ynyl-8-chloro-3-methylpurine-2,6-dione;7-but-2-ynyl-3-methylpurine-2,6-dione (PubChem CID 161224222) has the molecular formula C20H19ClN8O4 and a molecular weight of 470.88 g/mol. Its IUPAC name is 7-but-2-ynyl-8-chloro-3-methylpurine-2,6-dione;7-but-2-ynyl-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-but-2-ynyl-8-chloro-3-methylpurine-2,6-dione;7-but-2-ynyl-3-methylpurine-2,6-dione
PubChem CID161224222
Molecular FormulaC20H19ClN8O4
Molecular Weight470.88 g/mol
Exact Mass470.12
IUPAC Name7-but-2-ynyl-8-chloro-3-methylpurine-2,6-dione;7-but-2-ynyl-3-methylpurine-2,6-dione
SMILESCC#CCn1c(Cl)nc2c1c(=O)[nH]c(=O)n2C.CC#CCn1cnc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C10H9ClN4O2.C10H10N4O2/c1-3-4-5-15-6-7(12-9(15)11)14(2)10(17)13-8(6)16;1-3-4-5-14-6-11-8-7(14)9(15)12-10(16)13(8)2/h5H2,1-2H3,(H,13,16,17);6H,5H2,1-2H3,(H,12,15,16)
InChIKeyUXXHMIKYLBSHDN-UHFFFAOYSA-N
XLogP-0.45
TPSA145.36 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.88
LogP ≤ 5-0.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 7-but-2-ynyl-8-chloro-3-methylpurine-2,6-dione;7-but-2-ynyl-3-methylpurine-2,6-dione with MolForge

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Launch Full Analysis

Related Compounds

4-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)but-3-enal
CID 170482856
7-but-2-ynyl-8-chloro-1,3-dimethylpurine-2,6-dione
CID 22029437
3-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)prop-2-enal
CID 169459954
8-(4-bromobut-1-ynyl)-7-but-2-ynyl-3-methylpurine-2,6-dione
CID 170467102
7-but-2-ynyl-8-(4-hydroxybut-1-enyl)-3-methylpurine-2,6-dione
CID 170477553
N-[4-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)but-3-enyl]acetamide
CID 170489690
3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione
CID 154323875
ethyl 4-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)but-3-ynoate
CID 170472275
ethyl 4-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)-3,4-dihydroxybutanoate
CID 171898424
ethyl 4-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)but-3-enoate
CID 170797143
7-(2-hydroxyethyl)-3-methylpurine-2,6-dione;3-methyl-7H-purine-2,6-dione
CID 160857358
tert-butyl N-[1-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)piperidin-3-yl]carbamate;ethane
CID 164595496

Frequently Asked Questions

What is the IUPAC name of 7-but-2-ynyl-8-chloro-3-methylpurine-2,6-dione;7-but-2-ynyl-3-methylpurine-2,6-dione?
The IUPAC name of 7-but-2-ynyl-8-chloro-3-methylpurine-2,6-dione;7-but-2-ynyl-3-methylpurine-2,6-dione (CID 161224222) is 7-but-2-ynyl-8-chloro-3-methylpurine-2,6-dione;7-but-2-ynyl-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-but-2-ynyl-8-chloro-3-methylpurine-2,6-dione;7-but-2-ynyl-3-methylpurine-2,6-dione?
The canonical SMILES for 7-but-2-ynyl-8-chloro-3-methylpurine-2,6-dione;7-but-2-ynyl-3-methylpurine-2,6-dione is CC#CCn1c(Cl)nc2c1c(=O)[nH]c(=O)n2C.CC#CCn1cnc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 7-but-2-ynyl-8-chloro-3-methylpurine-2,6-dione;7-but-2-ynyl-3-methylpurine-2,6-dione?
The InChIKey is UXXHMIKYLBSHDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN4O2.C10H10N4O2/c1-3-4-5-15-6-7(12-9(15)11)14(2)10(17)13-8(6)16;1-3-4-5-14-6-11-8-7(14)9(15)12-10(16)13(8)2/h5H2,1-2H3,(H,13,16,17);6H,5H2,1-2H3,(H,12,15,16).
What are the key properties of 7-but-2-ynyl-8-chloro-3-methylpurine-2,6-dione;7-but-2-ynyl-3-methylpurine-2,6-dione?
7-but-2-ynyl-8-chloro-3-methylpurine-2,6-dione;7-but-2-ynyl-3-methylpurine-2,6-dione has a molecular weight of 470.88 g/mol, XLogP of -0.45, 2 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-but-2-ynyl-8-chloro-3-methylpurine-2,6-dione;7-but-2-ynyl-3-methylpurine-2,6-dione is sourced from PubChem (CID 161224222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).