8-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione

C16H21N9O3S — CID 4999473

IUPAC8-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(SCc3nc(N)nc(N4CCOCC4)n3)n2C)n(C)c1=O
InChIInChI=1S/C16H21N9O3S/c1-22-10-11(23(2)16(27)24(3)12(10)26)20-15(22)29-8-9-18-13(17)21-14(19-9)25-4-6-28-7-5-25/h4-8H2,1-3H3,(H2,17,18,19,21)
InChIKeySBYQXBBXAUVQTA-UHFFFAOYSA-N
MW419.47 g/mol
LogP-1.13
Rot. Bonds4

About 8-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione

8-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione (PubChem CID 4999473) has the molecular formula C16H21N9O3S and a molecular weight of 419.47 g/mol. Its IUPAC name is 8-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione
PubChem CID4999473
Molecular FormulaC16H21N9O3S
Molecular Weight419.47 g/mol
Exact Mass419.15
IUPAC Name8-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(SCc3nc(N)nc(N4CCOCC4)n3)n2C)n(C)c1=O
InChIInChI=1S/C16H21N9O3S/c1-22-10-11(23(2)16(27)24(3)12(10)26)20-15(22)29-8-9-18-13(17)21-14(19-9)25-4-6-28-7-5-25/h4-8H2,1-3H3,(H2,17,18,19,21)
InChIKeySBYQXBBXAUVQTA-UHFFFAOYSA-N
XLogP-1.13
TPSA138.98 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.47
LogP ≤ 5-1.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of 8-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione?
The IUPAC name of 8-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione (CID 4999473) is 8-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione.
What is the SMILES notation for 8-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione?
The canonical SMILES for 8-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(SCc3nc(N)nc(N4CCOCC4)n3)n2C)n(C)c1=O.
What is the InChIKey of 8-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione?
The InChIKey is SBYQXBBXAUVQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N9O3S/c1-22-10-11(23(2)16(27)24(3)12(10)26)20-15(22)29-8-9-18-13(17)21-14(19-9)25-4-6-28-7-5-25/h4-8H2,1-3H3,(H2,17,18,19,21).
What are the key properties of 8-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione?
8-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione has a molecular weight of 419.47 g/mol, XLogP of -1.13, 4 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione is sourced from PubChem (CID 4999473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).