3-methyl-8-morpholin-4-yl-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione

C17H21N7O3S — CID 664645

IUPAC3-methyl-8-morpholin-4-yl-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(N1CCOCC1)n2CCCSc1ncccn1
InChIInChI=1S/C17H21N7O3S/c1-22-13-12(14(25)21-17(22)26)24(16(20-13)23-7-9-27-10-8-23)6-3-11-28-15-18-4-2-5-19-15/h2,4-5H,3,6-11H2,1H3,(H,21,25,26)
InChIKeyBZBFNWYUAWUMEF-UHFFFAOYSA-N
MW403.47 g/mol
LogP0.23
Rot. Bonds6

About 3-methyl-8-morpholin-4-yl-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione

3-methyl-8-morpholin-4-yl-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione (PubChem CID 664645) has the molecular formula C17H21N7O3S and a molecular weight of 403.47 g/mol. Its IUPAC name is 3-methyl-8-morpholin-4-yl-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione.

Molecular Properties

Compound Name3-methyl-8-morpholin-4-yl-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione
PubChem CID664645
Molecular FormulaC17H21N7O3S
Molecular Weight403.47 g/mol
Exact Mass403.14
IUPAC Name3-methyl-8-morpholin-4-yl-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(N1CCOCC1)n2CCCSc1ncccn1
InChIInChI=1S/C17H21N7O3S/c1-22-13-12(14(25)21-17(22)26)24(16(20-13)23-7-9-27-10-8-23)6-3-11-28-15-18-4-2-5-19-15/h2,4-5H,3,6-11H2,1H3,(H,21,25,26)
InChIKeyBZBFNWYUAWUMEF-UHFFFAOYSA-N
XLogP0.23
TPSA110.93 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.47
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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 3-methyl-8-morpholin-4-yl-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione?
The IUPAC name of 3-methyl-8-morpholin-4-yl-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione (CID 664645) is 3-methyl-8-morpholin-4-yl-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione.
What is the SMILES notation for 3-methyl-8-morpholin-4-yl-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione?
The canonical SMILES for 3-methyl-8-morpholin-4-yl-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(N1CCOCC1)n2CCCSc1ncccn1.
What is the InChIKey of 3-methyl-8-morpholin-4-yl-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione?
The InChIKey is BZBFNWYUAWUMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N7O3S/c1-22-13-12(14(25)21-17(22)26)24(16(20-13)23-7-9-27-10-8-23)6-3-11-28-15-18-4-2-5-19-15/h2,4-5H,3,6-11H2,1H3,(H,21,25,26).
What are the key properties of 3-methyl-8-morpholin-4-yl-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione?
3-methyl-8-morpholin-4-yl-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione has a molecular weight of 403.47 g/mol, XLogP of 0.23, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-morpholin-4-yl-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione is sourced from PubChem (CID 664645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).