3-methyl-8-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-7-propylpurine-2,6-dione

C18H22N8O4S — CID 3811529

IUPAC3-methyl-8-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-7-propylpurine-2,6-dione
SMILESCCCn1c(Sc2nc3c(c(=O)[nH]c(=O)n3C)n2CCC)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C18H22N8O4S/c1-5-7-25-9-11(23(3)15(29)21-13(9)27)19-17(25)31-18-20-12-10(26(18)8-6-2)14(28)22-16(30)24(12)4/h5-8H2,1-4H3,(H,21,27,29)(H,22,28,30)
InChIKeyKEUMECBNEMBKBM-UHFFFAOYSA-N
MW446.49 g/mol
LogP0.13
Rot. Bonds6

About 3-methyl-8-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-7-propylpurine-2,6-dione

3-methyl-8-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-7-propylpurine-2,6-dione (PubChem CID 3811529) has the molecular formula C18H22N8O4S and a molecular weight of 446.49 g/mol. Its IUPAC name is 3-methyl-8-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-7-propylpurine-2,6-dione.

Molecular Properties

Compound Name3-methyl-8-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-7-propylpurine-2,6-dione
PubChem CID3811529
Molecular FormulaC18H22N8O4S
Molecular Weight446.49 g/mol
Exact Mass446.15
IUPAC Name3-methyl-8-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-7-propylpurine-2,6-dione
SMILESCCCn1c(Sc2nc3c(c(=O)[nH]c(=O)n3C)n2CCC)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C18H22N8O4S/c1-5-7-25-9-11(23(3)15(29)21-13(9)27)19-17(25)31-18-20-12-10(26(18)8-6-2)14(28)22-16(30)24(12)4/h5-8H2,1-4H3,(H,21,27,29)(H,22,28,30)
InChIKeyKEUMECBNEMBKBM-UHFFFAOYSA-N
XLogP0.13
TPSA145.36 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.49
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-7-propylpurine-2,6-dione?
The IUPAC name of 3-methyl-8-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-7-propylpurine-2,6-dione (CID 3811529) is 3-methyl-8-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-7-propylpurine-2,6-dione.
What is the SMILES notation for 3-methyl-8-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-7-propylpurine-2,6-dione?
The canonical SMILES for 3-methyl-8-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-7-propylpurine-2,6-dione is CCCn1c(Sc2nc3c(c(=O)[nH]c(=O)n3C)n2CCC)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 3-methyl-8-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-7-propylpurine-2,6-dione?
The InChIKey is KEUMECBNEMBKBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N8O4S/c1-5-7-25-9-11(23(3)15(29)21-13(9)27)19-17(25)31-18-20-12-10(26(18)8-6-2)14(28)22-16(30)24(12)4/h5-8H2,1-4H3,(H,21,27,29)(H,22,28,30).
What are the key properties of 3-methyl-8-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-7-propylpurine-2,6-dione?
3-methyl-8-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-7-propylpurine-2,6-dione has a molecular weight of 446.49 g/mol, XLogP of 0.13, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-7-propylpurine-2,6-dione is sourced from PubChem (CID 3811529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).