3-benzyl-7-butyl-8-[(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]purine-2,6-dione

C25H26N6O3S — CID 38980079

IUPAC3-benzyl-7-butyl-8-[(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]purine-2,6-dione
SMILESCCCCn1c(Cn2cnc3sc(CC)cc3c2=O)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1
InChIInChI=1S/C25H26N6O3S/c1-3-5-11-30-19(14-29-15-26-23-18(24(29)33)12-17(4-2)35-23)27-21-20(30)22(32)28-25(34)31(21)13-16-9-7-6-8-10-16/h6-10,12,15H,3-5,11,13-14H2,1-2H3,(H,28,32,34)
InChIKeyXMUAFHNFTZTWLO-UHFFFAOYSA-N
MW490.59 g/mol
LogP3.12
Rot. Bonds8

About 3-benzyl-7-butyl-8-[(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]purine-2,6-dione

3-benzyl-7-butyl-8-[(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]purine-2,6-dione (PubChem CID 38980079) has the molecular formula C25H26N6O3S and a molecular weight of 490.59 g/mol. Its IUPAC name is 3-benzyl-7-butyl-8-[(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name3-benzyl-7-butyl-8-[(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]purine-2,6-dione
PubChem CID38980079
Molecular FormulaC25H26N6O3S
Molecular Weight490.59 g/mol
Exact Mass490.18
IUPAC Name3-benzyl-7-butyl-8-[(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]purine-2,6-dione
SMILESCCCCn1c(Cn2cnc3sc(CC)cc3c2=O)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1
InChIInChI=1S/C25H26N6O3S/c1-3-5-11-30-19(14-29-15-26-23-18(24(29)33)12-17(4-2)35-23)27-21-20(30)22(32)28-25(34)31(21)13-16-9-7-6-8-10-16/h6-10,12,15H,3-5,11,13-14H2,1-2H3,(H,28,32,34)
InChIKeyXMUAFHNFTZTWLO-UHFFFAOYSA-N
XLogP3.12
TPSA107.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.59
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-butyl-8-[(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]purine-2,6-dione?
The IUPAC name of 3-benzyl-7-butyl-8-[(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]purine-2,6-dione (CID 38980079) is 3-benzyl-7-butyl-8-[(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]purine-2,6-dione.
What is the SMILES notation for 3-benzyl-7-butyl-8-[(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]purine-2,6-dione?
The canonical SMILES for 3-benzyl-7-butyl-8-[(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]purine-2,6-dione is CCCCn1c(Cn2cnc3sc(CC)cc3c2=O)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1.
What is the InChIKey of 3-benzyl-7-butyl-8-[(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]purine-2,6-dione?
The InChIKey is XMUAFHNFTZTWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O3S/c1-3-5-11-30-19(14-29-15-26-23-18(24(29)33)12-17(4-2)35-23)27-21-20(30)22(32)28-25(34)31(21)13-16-9-7-6-8-10-16/h6-10,12,15H,3-5,11,13-14H2,1-2H3,(H,28,32,34).
What are the key properties of 3-benzyl-7-butyl-8-[(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]purine-2,6-dione?
3-benzyl-7-butyl-8-[(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]purine-2,6-dione has a molecular weight of 490.59 g/mol, XLogP of 3.12, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-butyl-8-[(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]purine-2,6-dione is sourced from PubChem (CID 38980079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).