ethyl 4-[2-[(1,3,9-trimethyl-2,6-dioxo-5H-purin-9-ium-8-yl)sulfanyl]acetyl]piperazine-1-carboxylate

C17H25N6O5S+ — CID 73327343

IUPACethyl 4-[2-[(1,3,9-trimethyl-2,6-dioxo-5H-purin-9-ium-8-yl)sulfanyl]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CSC2=NC3C(=O)N(C)C(=O)N(C)C3=[N+]2C)CC1
InChIInChI=1S/C17H25N6O5S/c1-5-28-17(27)23-8-6-22(7-9-23)11(24)10-29-15-18-12-13(19(15)2)20(3)16(26)21(4)14(12)25/h12H,5-10H2,1-4H3/q+1
InChIKeyQRYGEMHKEHWSQC-UHFFFAOYSA-N
MW425.49 g/mol
LogP-0.68
Rot. Bonds3

About ethyl 4-[2-[(1,3,9-trimethyl-2,6-dioxo-5H-purin-9-ium-8-yl)sulfanyl]acetyl]piperazine-1-carboxylate

ethyl 4-[2-[(1,3,9-trimethyl-2,6-dioxo-5H-purin-9-ium-8-yl)sulfanyl]acetyl]piperazine-1-carboxylate (PubChem CID 73327343) has the molecular formula C17H25N6O5S+ and a molecular weight of 425.49 g/mol. Its IUPAC name is ethyl 4-[2-[(1,3,9-trimethyl-2,6-dioxo-5H-purin-9-ium-8-yl)sulfanyl]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[(1,3,9-trimethyl-2,6-dioxo-5H-purin-9-ium-8-yl)sulfanyl]acetyl]piperazine-1-carboxylate
PubChem CID73327343
Molecular FormulaC17H25N6O5S+
Molecular Weight425.49 g/mol
Exact Mass425.16
IUPAC Nameethyl 4-[2-[(1,3,9-trimethyl-2,6-dioxo-5H-purin-9-ium-8-yl)sulfanyl]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CSC2=NC3C(=O)N(C)C(=O)N(C)C3=[N+]2C)CC1
InChIInChI=1S/C17H25N6O5S/c1-5-28-17(27)23-8-6-22(7-9-23)11(24)10-29-15-18-12-13(19(15)2)20(3)16(26)21(4)14(12)25/h12H,5-10H2,1-4H3/q+1
InChIKeyQRYGEMHKEHWSQC-UHFFFAOYSA-N
XLogP-0.68
TPSA105.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 5-0.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze ethyl 4-[2-[(1,3,9-trimethyl-2,6-dioxo-5H-purin-9-ium-8-yl)sulfanyl]acetyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Ethyl 2-(1-methyl-2,4-dioxo-4a,6,7,8-tetrahydropurino[8,7-b][1,3]thiazin-5-ium-3-yl)acetate
CID 74157352
propyl 2-[(7-ethyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]acetate
CID 74526081
7-ethyl-1,3-dimethyl-8-propan-2-ylsulfanyl-5H-purin-7-ium-2,6-dione
CID 74526121
ethyl 4-[[1,3-dimethyl-2,6-dioxo-7-(3-oxobutan-2-yl)-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate
CID 74580090
ethyl 4-[[1,3-dimethyl-2,6-dioxo-7-(2-oxopropyl)-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate
CID 74730845
methyl 2-[[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]acetate
CID 78202709
methyl 2-[[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]propanoate
CID 78202714
ethyl 4-[(7-butyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)methyl]piperazine-1-carboxylate
CID 78203211
methyl 2-[(7-ethyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]acetate
CID 78204487
propan-2-yl 2-[(1,3,7-trimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]acetate
CID 78208579
7-ethyl-1,3-dimethyl-8-(2-morpholin-4-ylethylsulfanyl)-5H-purin-7-ium-2,6-dione
CID 78212528
ethyl 4-[(1,3-dimethyl-2,6-dioxo-7-propyl-5H-purin-7-ium-8-yl)methyl]piperazine-1-carboxylate
CID 78296016

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(1,3,9-trimethyl-2,6-dioxo-5H-purin-9-ium-8-yl)sulfanyl]acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[(1,3,9-trimethyl-2,6-dioxo-5H-purin-9-ium-8-yl)sulfanyl]acetyl]piperazine-1-carboxylate (CID 73327343) is ethyl 4-[2-[(1,3,9-trimethyl-2,6-dioxo-5H-purin-9-ium-8-yl)sulfanyl]acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[(1,3,9-trimethyl-2,6-dioxo-5H-purin-9-ium-8-yl)sulfanyl]acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[(1,3,9-trimethyl-2,6-dioxo-5H-purin-9-ium-8-yl)sulfanyl]acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CSC2=NC3C(=O)N(C)C(=O)N(C)C3=[N+]2C)CC1.
What is the InChIKey of ethyl 4-[2-[(1,3,9-trimethyl-2,6-dioxo-5H-purin-9-ium-8-yl)sulfanyl]acetyl]piperazine-1-carboxylate?
The InChIKey is QRYGEMHKEHWSQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N6O5S/c1-5-28-17(27)23-8-6-22(7-9-23)11(24)10-29-15-18-12-13(19(15)2)20(3)16(26)21(4)14(12)25/h12H,5-10H2,1-4H3/q+1.
What are the key properties of ethyl 4-[2-[(1,3,9-trimethyl-2,6-dioxo-5H-purin-9-ium-8-yl)sulfanyl]acetyl]piperazine-1-carboxylate?
ethyl 4-[2-[(1,3,9-trimethyl-2,6-dioxo-5H-purin-9-ium-8-yl)sulfanyl]acetyl]piperazine-1-carboxylate has a molecular weight of 425.49 g/mol, XLogP of -0.68, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(1,3,9-trimethyl-2,6-dioxo-5H-purin-9-ium-8-yl)sulfanyl]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 73327343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).