(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (E)-3-(furan-2-ylmethylsulfanyl)prop-2-enoate

C21H26N4O5S — CID 75362756

IUPAC(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (E)-3-(furan-2-ylmethylsulfanyl)prop-2-enoate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)/C=C/SCc1ccco1)n2CCC
InChIInChI=1S/C21H26N4O5S/c1-3-5-10-25-19-18(20(27)23-21(25)28)24(9-4-2)16(22-19)13-30-17(26)8-12-31-14-15-7-6-11-29-15/h6-8,11-12H,3-5,9-10,13-14H2,1-2H3,(H,23,27,28)/b12-8+
InChIKeyYEWHKXQVXORPOL-XYOKQWHBSA-N
MW446.53 g/mol
LogP3.18
Rot. Bonds11

About (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (E)-3-(furan-2-ylmethylsulfanyl)prop-2-enoate

(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (E)-3-(furan-2-ylmethylsulfanyl)prop-2-enoate (PubChem CID 75362756) has the molecular formula C21H26N4O5S and a molecular weight of 446.53 g/mol. Its IUPAC name is (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (E)-3-(furan-2-ylmethylsulfanyl)prop-2-enoate.

Molecular Properties

Compound Name(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (E)-3-(furan-2-ylmethylsulfanyl)prop-2-enoate
PubChem CID75362756
Molecular FormulaC21H26N4O5S
Molecular Weight446.53 g/mol
Exact Mass446.16
IUPAC Name(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (E)-3-(furan-2-ylmethylsulfanyl)prop-2-enoate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)/C=C/SCc1ccco1)n2CCC
InChIInChI=1S/C21H26N4O5S/c1-3-5-10-25-19-18(20(27)23-21(25)28)24(9-4-2)16(22-19)13-30-17(26)8-12-31-14-15-7-6-11-29-15/h6-8,11-12H,3-5,9-10,13-14H2,1-2H3,(H,23,27,28)/b12-8+
InChIKeyYEWHKXQVXORPOL-XYOKQWHBSA-N
XLogP3.18
TPSA112.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (E)-3-(furan-2-ylmethylsulfanyl)prop-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (Z)-3-pyridin-4-ylprop-2-enoate
CID 97357650
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 6211981
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl benzoate
CID 4791325
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl (2E,4E)-hexa-2,4-dienoate
CID 7503987
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-thiophen-2-ylacetate
CID 55397427
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (3S)-3-phenylpent-4-enoate
CID 97098666
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 46827900
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl N-(2-methoxyphenyl)carbamate
CID 4881060
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 3-(dimethylamino)benzoate
CID 30280139
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate
CID 55666436
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 2,4-difluorobenzoate
CID 4792928
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 6-chloropyridine-3-carboxylate
CID 30280136

Frequently Asked Questions

What is the IUPAC name of (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (E)-3-(furan-2-ylmethylsulfanyl)prop-2-enoate?
The IUPAC name of (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (E)-3-(furan-2-ylmethylsulfanyl)prop-2-enoate (CID 75362756) is (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (E)-3-(furan-2-ylmethylsulfanyl)prop-2-enoate.
What is the SMILES notation for (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (E)-3-(furan-2-ylmethylsulfanyl)prop-2-enoate?
The canonical SMILES for (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (E)-3-(furan-2-ylmethylsulfanyl)prop-2-enoate is CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)/C=C/SCc1ccco1)n2CCC.
What is the InChIKey of (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (E)-3-(furan-2-ylmethylsulfanyl)prop-2-enoate?
The InChIKey is YEWHKXQVXORPOL-XYOKQWHBSA-N. The full InChI is InChI=1S/C21H26N4O5S/c1-3-5-10-25-19-18(20(27)23-21(25)28)24(9-4-2)16(22-19)13-30-17(26)8-12-31-14-15-7-6-11-29-15/h6-8,11-12H,3-5,9-10,13-14H2,1-2H3,(H,23,27,28)/b12-8+.
What are the key properties of (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (E)-3-(furan-2-ylmethylsulfanyl)prop-2-enoate?
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (E)-3-(furan-2-ylmethylsulfanyl)prop-2-enoate has a molecular weight of 446.53 g/mol, XLogP of 3.18, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (E)-3-(furan-2-ylmethylsulfanyl)prop-2-enoate is sourced from PubChem (CID 75362756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).