2-[7-[(Z)-3-chlorobut-2-enyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate

C12H12ClN4O4S- — CID 6920301

IUPAC2-[7-[(Z)-3-chlorobut-2-enyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate
SMILESC/C(Cl)=C/Cn1c(SCC(=O)[O-])nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C12H13ClN4O4S/c1-6(13)3-4-17-8-9(14-12(17)22-5-7(18)19)16(2)11(21)15-10(8)20/h3H,4-5H2,1-2H3,(H,18,19)(H,15,20,21)/p-1/b6-3-
InChIKeyOORBDRYFOIPBKX-UTCJRWHESA-M
MW343.77 g/mol
LogP-0.59
Rot. Bonds5

About 2-[7-[(Z)-3-chlorobut-2-enyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate

2-[7-[(Z)-3-chlorobut-2-enyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate (PubChem CID 6920301) has the molecular formula C12H12ClN4O4S- and a molecular weight of 343.77 g/mol. Its IUPAC name is 2-[7-[(Z)-3-chlorobut-2-enyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate.

Molecular Properties

Compound Name2-[7-[(Z)-3-chlorobut-2-enyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate
PubChem CID6920301
Molecular FormulaC12H12ClN4O4S-
Molecular Weight343.77 g/mol
Exact Mass343.03
IUPAC Name2-[7-[(Z)-3-chlorobut-2-enyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate
SMILESC/C(Cl)=C/Cn1c(SCC(=O)[O-])nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C12H13ClN4O4S/c1-6(13)3-4-17-8-9(14-12(17)22-5-7(18)19)16(2)11(21)15-10(8)20/h3H,4-5H2,1-2H3,(H,18,19)(H,15,20,21)/p-1/b6-3-
InChIKeyOORBDRYFOIPBKX-UTCJRWHESA-M
XLogP-0.59
TPSA112.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.77
LogP ≤ 5-0.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[7-[(Z)-3-chlorobut-2-enyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate with MolForge

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Related Compounds

7-(3-chlorobut-2-enyl)-3-methyl-8-phenacylsulfanylpurine-2,6-dione
CID 71961828
2-[3-methyl-2,6-dioxo-7-(2-phenylethyl)purin-8-yl]sulfanylacetate
CID 4292806
7-(3-chlorobut-2-enyl)-8-hydrazinyl-3-methylpurine-2,6-dione
CID 819226
2-[7-[(3-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate
CID 7008980
7-[(Z)-3-chlorobut-2-enyl]-3-methyl-8-(3-methyl-5-nitroimidazol-4-yl)sulfanylpurine-2,6-dione
CID 18593325
7-(3-chlorobut-2-enyl)-8-(diethylamino)-3-methylpurine-2,6-dione
CID 71962088
8-ethylsulfanyl-3-methyl-7-prop-2-enylpurine-2,6-dione
CID 823109
3-methyl-7-(2-methylprop-2-enyl)-8-(2-methylprop-2-enylsulfanyl)purine-2,6-dione
CID 776792
7-[(E)-but-2-enyl]-8-[(2R)-3-chloro-2-hydroxypropyl]sulfanyl-3-methylpurine-2,6-dione
CID 7008123
7-[(E)-but-2-enyl]-8-[(2S)-3-chloro-2-hydroxypropyl]sulfanyl-3-methylpurine-2,6-dione
CID 7008122
7-[(Z)-3-chlorobut-2-enyl]-8-[[(2S)-2-hydroxypropyl]amino]-3-methylpurine-2,6-dione
CID 42476703
methyl 2-(7-ethyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetate
CID 27370828

Frequently Asked Questions

What is the IUPAC name of 2-[7-[(Z)-3-chlorobut-2-enyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate?
The IUPAC name of 2-[7-[(Z)-3-chlorobut-2-enyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate (CID 6920301) is 2-[7-[(Z)-3-chlorobut-2-enyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate.
What is the SMILES notation for 2-[7-[(Z)-3-chlorobut-2-enyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate?
The canonical SMILES for 2-[7-[(Z)-3-chlorobut-2-enyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate is C/C(Cl)=C/Cn1c(SCC(=O)[O-])nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 2-[7-[(Z)-3-chlorobut-2-enyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate?
The InChIKey is OORBDRYFOIPBKX-UTCJRWHESA-M. The full InChI is InChI=1S/C12H13ClN4O4S/c1-6(13)3-4-17-8-9(14-12(17)22-5-7(18)19)16(2)11(21)15-10(8)20/h3H,4-5H2,1-2H3,(H,18,19)(H,15,20,21)/p-1/b6-3-.
What are the key properties of 2-[7-[(Z)-3-chlorobut-2-enyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate?
2-[7-[(Z)-3-chlorobut-2-enyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate has a molecular weight of 343.77 g/mol, XLogP of -0.59, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[(Z)-3-chlorobut-2-enyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate is sourced from PubChem (CID 6920301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).