3-[3-(3-hydroxyphenyl)prop-2-ynyl]-1,7-dimethyl-2,6-dioxopurine-8-sulfonamide

C16H15N5O5S — CID 146283110

IUPAC3-[3-(3-hydroxyphenyl)prop-2-ynyl]-1,7-dimethyl-2,6-dioxopurine-8-sulfonamide
SMILESCn1c(=O)c2c(nc(S(N)(=O)=O)n2C)n(CC#Cc2cccc(O)c2)c1=O
InChIInChI=1S/C16H15N5O5S/c1-19-12-13(18-15(19)27(17,25)26)21(16(24)20(2)14(12)23)8-4-6-10-5-3-7-11(22)9-10/h3,5,7,9,22H,8H2,1-2H3,(H2,17,25,26)
InChIKeyBJGPKTIDIAVZSH-UHFFFAOYSA-N
MW389.39 g/mol
LogP-1.16
Rot. Bonds2

About 3-[3-(3-hydroxyphenyl)prop-2-ynyl]-1,7-dimethyl-2,6-dioxopurine-8-sulfonamide

3-[3-(3-hydroxyphenyl)prop-2-ynyl]-1,7-dimethyl-2,6-dioxopurine-8-sulfonamide (PubChem CID 146283110) has the molecular formula C16H15N5O5S and a molecular weight of 389.39 g/mol. Its IUPAC name is 3-[3-(3-hydroxyphenyl)prop-2-ynyl]-1,7-dimethyl-2,6-dioxopurine-8-sulfonamide.

Molecular Properties

Compound Name3-[3-(3-hydroxyphenyl)prop-2-ynyl]-1,7-dimethyl-2,6-dioxopurine-8-sulfonamide
PubChem CID146283110
Molecular FormulaC16H15N5O5S
Molecular Weight389.39 g/mol
Exact Mass389.08
IUPAC Name3-[3-(3-hydroxyphenyl)prop-2-ynyl]-1,7-dimethyl-2,6-dioxopurine-8-sulfonamide
SMILESCn1c(=O)c2c(nc(S(N)(=O)=O)n2C)n(CC#Cc2cccc(O)c2)c1=O
InChIInChI=1S/C16H15N5O5S/c1-19-12-13(18-15(19)27(17,25)26)21(16(24)20(2)14(12)23)8-4-6-10-5-3-7-11(22)9-10/h3,5,7,9,22H,8H2,1-2H3,(H2,17,25,26)
InChIKeyBJGPKTIDIAVZSH-UHFFFAOYSA-N
XLogP-1.16
TPSA142.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.39
LogP ≤ 5-1.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

8-(2-hydroxyethylsulfonyl)-3-[3-(3-hydroxyphenyl)prop-2-ynyl]-1,7-dimethylpurine-2,6-dione
CID 146283118
N-[3-[3-(1,7-dimethyl-8-methylsulfonyl-2,6-dioxopurin-3-yl)prop-1-ynyl]phenyl]acetamide
CID 146283134
N-[3-[3-[8-(2-hydroxyethylsulfonyl)-1,7-dimethyl-2,6-dioxopurin-3-yl]prop-1-ynyl]phenyl]prop-2-enamide
CID 146283065
3-[3-(1H-indol-6-yl)prop-2-ynyl]-1,7-dimethyl-8-methylsulfonylpurine-2,6-dione
CID 146283133
3-[3-(2,3-dihydro-1H-indol-6-yl)prop-2-ynyl]-1,7-dimethyl-8-methylsulfonylpurine-2,6-dione
CID 146283050
3-[3-[3-[2-(dimethylamino)ethylamino]phenyl]prop-2-ynyl]-1,7-dimethyl-8-methylsulfonylpurine-2,6-dione;1,7-dimethyl-8-methylsulfonyl-3-prop-2-ynylpurine-2,6-dione;N-(3-iodophenyl)-N',N'-dimethylethane-1,2-diamine
CID 161297640
3,7-dimethyl-8-[2-(3-methylphenyl)ethynyl]-1-prop-2-ynylpurine-2,6-dione;8-[2-(3-hydroxyphenyl)ethynyl]-3,7-dimethyl-1-prop-2-ynylpurine-2,6-dione
CID 157395062
N-[6-(cyclopropanecarbonylamino)-4-[3-[8-(cyclopropylmethylsulfonyl)-1,7-dimethyl-2,6-dioxopurin-3-yl]prop-1-ynyl]-2-pyridinyl]cyclopropanecarboxamide
CID 168782532
N-[6-chloro-1-[3-(3-hydroxyphenyl)prop-2-ynyl]-3-methyl-2,4-dioxopyrimidin-5-yl]prop-2-ynamide
CID 174323752
N-[6-chloro-1-[3-(3-hydroxyphenyl)prop-2-ynyl]-3-methyl-2,4-dioxopyrimidin-5-yl]but-2-ynamide
CID 174323753
N-[3-[3-(1,7-dimethyl-8-methylsulfonyl-2,6-dioxopurin-3-yl)prop-1-ynyl]-5-[(2-methoxyacetyl)amino]phenyl]cyclopropanecarboxamide
CID 146282966
N-[4-[3-(3-hydroxyphenyl)prop-2-ynylamino]-1,3-dimethyl-2,6-dioxopyrimidin-5-yl]prop-2-enamide
CID 174324078

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-hydroxyphenyl)prop-2-ynyl]-1,7-dimethyl-2,6-dioxopurine-8-sulfonamide?
The IUPAC name of 3-[3-(3-hydroxyphenyl)prop-2-ynyl]-1,7-dimethyl-2,6-dioxopurine-8-sulfonamide (CID 146283110) is 3-[3-(3-hydroxyphenyl)prop-2-ynyl]-1,7-dimethyl-2,6-dioxopurine-8-sulfonamide.
What is the SMILES notation for 3-[3-(3-hydroxyphenyl)prop-2-ynyl]-1,7-dimethyl-2,6-dioxopurine-8-sulfonamide?
The canonical SMILES for 3-[3-(3-hydroxyphenyl)prop-2-ynyl]-1,7-dimethyl-2,6-dioxopurine-8-sulfonamide is Cn1c(=O)c2c(nc(S(N)(=O)=O)n2C)n(CC#Cc2cccc(O)c2)c1=O.
What is the InChIKey of 3-[3-(3-hydroxyphenyl)prop-2-ynyl]-1,7-dimethyl-2,6-dioxopurine-8-sulfonamide?
The InChIKey is BJGPKTIDIAVZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O5S/c1-19-12-13(18-15(19)27(17,25)26)21(16(24)20(2)14(12)23)8-4-6-10-5-3-7-11(22)9-10/h3,5,7,9,22H,8H2,1-2H3,(H2,17,25,26).
What are the key properties of 3-[3-(3-hydroxyphenyl)prop-2-ynyl]-1,7-dimethyl-2,6-dioxopurine-8-sulfonamide?
3-[3-(3-hydroxyphenyl)prop-2-ynyl]-1,7-dimethyl-2,6-dioxopurine-8-sulfonamide has a molecular weight of 389.39 g/mol, XLogP of -1.16, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-hydroxyphenyl)prop-2-ynyl]-1,7-dimethyl-2,6-dioxopurine-8-sulfonamide is sourced from PubChem (CID 146283110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).