7-but-2-ynyl-8-(4-hydroxybut-1-enyl)-3-methylpurine-2,6-dione

C14H16N4O3 — CID 170477553

IUPAC7-but-2-ynyl-8-(4-hydroxybut-1-enyl)-3-methylpurine-2,6-dione
SMILESCC#CCn1c(C=CCCO)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C14H16N4O3/c1-3-4-8-18-10(7-5-6-9-19)15-12-11(18)13(20)16-14(21)17(12)2/h5,7,19H,6,8-9H2,1-2H3,(H,16,20,21)
InChIKeyPYZDNTXPUSSZSF-UHFFFAOYSA-N
MW288.31 g/mol
LogP-0.16
Rot. Bonds4

About 7-but-2-ynyl-8-(4-hydroxybut-1-enyl)-3-methylpurine-2,6-dione

7-but-2-ynyl-8-(4-hydroxybut-1-enyl)-3-methylpurine-2,6-dione (PubChem CID 170477553) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is 7-but-2-ynyl-8-(4-hydroxybut-1-enyl)-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-but-2-ynyl-8-(4-hydroxybut-1-enyl)-3-methylpurine-2,6-dione
PubChem CID170477553
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name7-but-2-ynyl-8-(4-hydroxybut-1-enyl)-3-methylpurine-2,6-dione
SMILESCC#CCn1c(C=CCCO)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C14H16N4O3/c1-3-4-8-18-10(7-5-6-9-19)15-12-11(18)13(20)16-14(21)17(12)2/h5,7,19H,6,8-9H2,1-2H3,(H,16,20,21)
InChIKeyPYZDNTXPUSSZSF-UHFFFAOYSA-N
XLogP-0.16
TPSA92.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-but-2-ynyl-8-(4-hydroxybut-1-enyl)-3-methylpurine-2,6-dione with MolForge

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Related Compounds

N-[4-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)but-3-enyl]acetamide
CID 170489690
4-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)but-3-enal
CID 170482856
3-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)prop-2-enal
CID 169459954
ethyl 4-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)but-3-enoate
CID 170797143
8-(4-bromobut-1-ynyl)-7-but-2-ynyl-3-methylpurine-2,6-dione
CID 170467102
7-but-2-ynyl-8-chloro-3-methylpurine-2,6-dione;7-but-2-ynyl-3-methylpurine-2,6-dione
CID 161224222
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
8-amino-7-(2-hydroxyethyl)-3-methylpurine-2,6-dione
CID 787610
8-bromo-7-(2,3-dihydroxypropyl)-3-methylpurine-2,6-dione
CID 3120017
tert-butyl N-[1-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)piperidin-3-yl]carbamate;ethane
CID 164595496
3-[8-[(E)-hydrazinylidenemethyl]-3-methyl-2,6-dioxopurin-7-yl]propanenitrile
CID 43840223

Frequently Asked Questions

What is the IUPAC name of 7-but-2-ynyl-8-(4-hydroxybut-1-enyl)-3-methylpurine-2,6-dione?
The IUPAC name of 7-but-2-ynyl-8-(4-hydroxybut-1-enyl)-3-methylpurine-2,6-dione (CID 170477553) is 7-but-2-ynyl-8-(4-hydroxybut-1-enyl)-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-but-2-ynyl-8-(4-hydroxybut-1-enyl)-3-methylpurine-2,6-dione?
The canonical SMILES for 7-but-2-ynyl-8-(4-hydroxybut-1-enyl)-3-methylpurine-2,6-dione is CC#CCn1c(C=CCCO)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 7-but-2-ynyl-8-(4-hydroxybut-1-enyl)-3-methylpurine-2,6-dione?
The InChIKey is PYZDNTXPUSSZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-3-4-8-18-10(7-5-6-9-19)15-12-11(18)13(20)16-14(21)17(12)2/h5,7,19H,6,8-9H2,1-2H3,(H,16,20,21).
What are the key properties of 7-but-2-ynyl-8-(4-hydroxybut-1-enyl)-3-methylpurine-2,6-dione?
7-but-2-ynyl-8-(4-hydroxybut-1-enyl)-3-methylpurine-2,6-dione has a molecular weight of 288.31 g/mol, XLogP of -0.16, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-but-2-ynyl-8-(4-hydroxybut-1-enyl)-3-methylpurine-2,6-dione is sourced from PubChem (CID 170477553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).