1,3-dimethyl-8-morpholin-4-yl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione

C17H21N7O3S — CID 1391881

IUPAC1,3-dimethyl-8-morpholin-4-yl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione
SMILESCn1c(=O)c2c(nc(N3CCOCC3)n2CCSc2ncccn2)n(C)c1=O
InChIInChI=1S/C17H21N7O3S/c1-21-13-12(14(25)22(2)17(21)26)24(8-11-28-15-18-4-3-5-19-15)16(20-13)23-6-9-27-10-7-23/h3-5H,6-11H2,1-2H3
InChIKeyYXMSZJUAGFKIHV-UHFFFAOYSA-N
MW403.47 g/mol
LogP-0.15
Rot. Bonds5

About 1,3-dimethyl-8-morpholin-4-yl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione

1,3-dimethyl-8-morpholin-4-yl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione (PubChem CID 1391881) has the molecular formula C17H21N7O3S and a molecular weight of 403.47 g/mol. Its IUPAC name is 1,3-dimethyl-8-morpholin-4-yl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-8-morpholin-4-yl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione
PubChem CID1391881
Molecular FormulaC17H21N7O3S
Molecular Weight403.47 g/mol
Exact Mass403.14
IUPAC Name1,3-dimethyl-8-morpholin-4-yl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione
SMILESCn1c(=O)c2c(nc(N3CCOCC3)n2CCSc2ncccn2)n(C)c1=O
InChIInChI=1S/C17H21N7O3S/c1-21-13-12(14(25)22(2)17(21)26)24(8-11-28-15-18-4-3-5-19-15)16(20-13)23-6-9-27-10-7-23/h3-5H,6-11H2,1-2H3
InChIKeyYXMSZJUAGFKIHV-UHFFFAOYSA-N
XLogP-0.15
TPSA100.07 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.47
LogP ≤ 5-0.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-8-morpholin-4-yl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-8-morpholin-4-yl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione (CID 1391881) is 1,3-dimethyl-8-morpholin-4-yl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-8-morpholin-4-yl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-8-morpholin-4-yl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione is Cn1c(=O)c2c(nc(N3CCOCC3)n2CCSc2ncccn2)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-8-morpholin-4-yl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione?
The InChIKey is YXMSZJUAGFKIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N7O3S/c1-21-13-12(14(25)22(2)17(21)26)24(8-11-28-15-18-4-3-5-19-15)16(20-13)23-6-9-27-10-7-23/h3-5H,6-11H2,1-2H3.
What are the key properties of 1,3-dimethyl-8-morpholin-4-yl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione?
1,3-dimethyl-8-morpholin-4-yl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione has a molecular weight of 403.47 g/mol, XLogP of -0.15, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-8-morpholin-4-yl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione is sourced from PubChem (CID 1391881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).