ethyl 5-[[2-(5-ethoxy-5-oxopentyl)sulfanyl-7H-purin-6-yl]sulfanyl]pentanoate

C19H28N4O4S2 — CID 3478887

IUPACethyl 5-[[2-(5-ethoxy-5-oxopentyl)sulfanyl-7H-purin-6-yl]sulfanyl]pentanoate
SMILESCCOC(=O)CCCCSc1nc(SCCCCC(=O)OCC)c2[nH]cnc2n1
InChIInChI=1S/C19H28N4O4S2/c1-3-26-14(24)9-5-7-11-28-18-16-17(21-13-20-16)22-19(23-18)29-12-8-6-10-15(25)27-4-2/h13H,3-12H2,1-2H3,(H,20,21,22,23)
InChIKeyRSKVMRSDMXUZKP-UHFFFAOYSA-N
MW440.59 g/mol
LogP4.00
Rot. Bonds14

About ethyl 5-[[2-(5-ethoxy-5-oxopentyl)sulfanyl-7H-purin-6-yl]sulfanyl]pentanoate

ethyl 5-[[2-(5-ethoxy-5-oxopentyl)sulfanyl-7H-purin-6-yl]sulfanyl]pentanoate (PubChem CID 3478887) has the molecular formula C19H28N4O4S2 and a molecular weight of 440.59 g/mol. Its IUPAC name is ethyl 5-[[2-(5-ethoxy-5-oxopentyl)sulfanyl-7H-purin-6-yl]sulfanyl]pentanoate.

Molecular Properties

Compound Nameethyl 5-[[2-(5-ethoxy-5-oxopentyl)sulfanyl-7H-purin-6-yl]sulfanyl]pentanoate
PubChem CID3478887
Molecular FormulaC19H28N4O4S2
Molecular Weight440.59 g/mol
Exact Mass440.16
IUPAC Nameethyl 5-[[2-(5-ethoxy-5-oxopentyl)sulfanyl-7H-purin-6-yl]sulfanyl]pentanoate
SMILESCCOC(=O)CCCCSc1nc(SCCCCC(=O)OCC)c2[nH]cnc2n1
InChIInChI=1S/C19H28N4O4S2/c1-3-26-14(24)9-5-7-11-28-18-16-17(21-13-20-16)22-19(23-18)29-12-8-6-10-15(25)27-4-2/h13H,3-12H2,1-2H3,(H,20,21,22,23)
InChIKeyRSKVMRSDMXUZKP-UHFFFAOYSA-N
XLogP4.00
TPSA107.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.59
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[2-(5-ethoxy-5-oxopentyl)sulfanyl-7H-purin-6-yl]sulfanyl]pentanoate?
The IUPAC name of ethyl 5-[[2-(5-ethoxy-5-oxopentyl)sulfanyl-7H-purin-6-yl]sulfanyl]pentanoate (CID 3478887) is ethyl 5-[[2-(5-ethoxy-5-oxopentyl)sulfanyl-7H-purin-6-yl]sulfanyl]pentanoate.
What is the SMILES notation for ethyl 5-[[2-(5-ethoxy-5-oxopentyl)sulfanyl-7H-purin-6-yl]sulfanyl]pentanoate?
The canonical SMILES for ethyl 5-[[2-(5-ethoxy-5-oxopentyl)sulfanyl-7H-purin-6-yl]sulfanyl]pentanoate is CCOC(=O)CCCCSc1nc(SCCCCC(=O)OCC)c2[nH]cnc2n1.
What is the InChIKey of ethyl 5-[[2-(5-ethoxy-5-oxopentyl)sulfanyl-7H-purin-6-yl]sulfanyl]pentanoate?
The InChIKey is RSKVMRSDMXUZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O4S2/c1-3-26-14(24)9-5-7-11-28-18-16-17(21-13-20-16)22-19(23-18)29-12-8-6-10-15(25)27-4-2/h13H,3-12H2,1-2H3,(H,20,21,22,23).
What are the key properties of ethyl 5-[[2-(5-ethoxy-5-oxopentyl)sulfanyl-7H-purin-6-yl]sulfanyl]pentanoate?
ethyl 5-[[2-(5-ethoxy-5-oxopentyl)sulfanyl-7H-purin-6-yl]sulfanyl]pentanoate has a molecular weight of 440.59 g/mol, XLogP of 4.00, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[2-(5-ethoxy-5-oxopentyl)sulfanyl-7H-purin-6-yl]sulfanyl]pentanoate is sourced from PubChem (CID 3478887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).