ethyl 2-[(3-methyl-2,6-dioxo-1,7-dipentyl-4,5-dihydropurin-8-yl)sulfanyl]butanoate

C22H38N4O4S — CID 69264193

IUPACethyl 2-[(3-methyl-2,6-dioxo-1,7-dipentyl-4,5-dihydropurin-8-yl)sulfanyl]butanoate
SMILESCCCCCN1C(=O)C2C(N=C(SC(CC)C(=O)OCC)N2CCCCC)N(C)C1=O
InChIInChI=1S/C22H38N4O4S/c1-6-10-12-14-25-17-18(23-21(25)31-16(8-3)20(28)30-9-4)24(5)22(29)26(19(17)27)15-13-11-7-2/h16-18H,6-15H2,1-5H3
InChIKeyIYFKTKGQOLLADM-UHFFFAOYSA-N
MW454.64 g/mol
LogP3.70
Rot. Bonds12

About ethyl 2-[(3-methyl-2,6-dioxo-1,7-dipentyl-4,5-dihydropurin-8-yl)sulfanyl]butanoate

ethyl 2-[(3-methyl-2,6-dioxo-1,7-dipentyl-4,5-dihydropurin-8-yl)sulfanyl]butanoate (PubChem CID 69264193) has the molecular formula C22H38N4O4S and a molecular weight of 454.64 g/mol. Its IUPAC name is ethyl 2-[(3-methyl-2,6-dioxo-1,7-dipentyl-4,5-dihydropurin-8-yl)sulfanyl]butanoate.

Molecular Properties

Compound Nameethyl 2-[(3-methyl-2,6-dioxo-1,7-dipentyl-4,5-dihydropurin-8-yl)sulfanyl]butanoate
PubChem CID69264193
Molecular FormulaC22H38N4O4S
Molecular Weight454.64 g/mol
Exact Mass454.26
IUPAC Nameethyl 2-[(3-methyl-2,6-dioxo-1,7-dipentyl-4,5-dihydropurin-8-yl)sulfanyl]butanoate
SMILESCCCCCN1C(=O)C2C(N=C(SC(CC)C(=O)OCC)N2CCCCC)N(C)C1=O
InChIInChI=1S/C22H38N4O4S/c1-6-10-12-14-25-17-18(23-21(25)31-16(8-3)20(28)30-9-4)24(5)22(29)26(19(17)27)15-13-11-7-2/h16-18H,6-15H2,1-5H3
InChIKeyIYFKTKGQOLLADM-UHFFFAOYSA-N
XLogP3.70
TPSA82.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.64
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 2-[(3-methyl-2,6-dioxo-1,7-dipentyl-4,5-dihydropurin-8-yl)sulfanyl]butanoate?
The IUPAC name of ethyl 2-[(3-methyl-2,6-dioxo-1,7-dipentyl-4,5-dihydropurin-8-yl)sulfanyl]butanoate (CID 69264193) is ethyl 2-[(3-methyl-2,6-dioxo-1,7-dipentyl-4,5-dihydropurin-8-yl)sulfanyl]butanoate.
What is the SMILES notation for ethyl 2-[(3-methyl-2,6-dioxo-1,7-dipentyl-4,5-dihydropurin-8-yl)sulfanyl]butanoate?
The canonical SMILES for ethyl 2-[(3-methyl-2,6-dioxo-1,7-dipentyl-4,5-dihydropurin-8-yl)sulfanyl]butanoate is CCCCCN1C(=O)C2C(N=C(SC(CC)C(=O)OCC)N2CCCCC)N(C)C1=O.
What is the InChIKey of ethyl 2-[(3-methyl-2,6-dioxo-1,7-dipentyl-4,5-dihydropurin-8-yl)sulfanyl]butanoate?
The InChIKey is IYFKTKGQOLLADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O4S/c1-6-10-12-14-25-17-18(23-21(25)31-16(8-3)20(28)30-9-4)24(5)22(29)26(19(17)27)15-13-11-7-2/h16-18H,6-15H2,1-5H3.
What are the key properties of ethyl 2-[(3-methyl-2,6-dioxo-1,7-dipentyl-4,5-dihydropurin-8-yl)sulfanyl]butanoate?
ethyl 2-[(3-methyl-2,6-dioxo-1,7-dipentyl-4,5-dihydropurin-8-yl)sulfanyl]butanoate has a molecular weight of 454.64 g/mol, XLogP of 3.70, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-methyl-2,6-dioxo-1,7-dipentyl-4,5-dihydropurin-8-yl)sulfanyl]butanoate is sourced from PubChem (CID 69264193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).