3-methyl-8-[[3-methyl-7-(2-methylpropyl)-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]-7-(2-methylpropyl)-4,5-dihydropurine-2,6-dione

C20H30N8O4S — CID 78372999

IUPAC3-methyl-8-[[3-methyl-7-(2-methylpropyl)-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]-7-(2-methylpropyl)-4,5-dihydropurine-2,6-dione
SMILESCC(C)CN1C(SC2=NC3C(C(=O)NC(=O)N3C)N2CC(C)C)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C20H30N8O4S/c1-9(2)7-27-11-13(25(5)17(31)23-15(11)29)21-19(27)33-20-22-14-12(28(20)8-10(3)4)16(30)24-18(32)26(14)6/h9-14H,7-8H2,1-6H3,(H,23,29,31)(H,24,30,32)
InChIKeyDVYPFRQMCPRXNX-UHFFFAOYSA-N
MW478.58 g/mol
LogP0.13
Rot. Bonds4

About 3-methyl-8-[[3-methyl-7-(2-methylpropyl)-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]-7-(2-methylpropyl)-4,5-dihydropurine-2,6-dione

3-methyl-8-[[3-methyl-7-(2-methylpropyl)-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]-7-(2-methylpropyl)-4,5-dihydropurine-2,6-dione (PubChem CID 78372999) has the molecular formula C20H30N8O4S and a molecular weight of 478.58 g/mol. Its IUPAC name is 3-methyl-8-[[3-methyl-7-(2-methylpropyl)-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]-7-(2-methylpropyl)-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name3-methyl-8-[[3-methyl-7-(2-methylpropyl)-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]-7-(2-methylpropyl)-4,5-dihydropurine-2,6-dione
PubChem CID78372999
Molecular FormulaC20H30N8O4S
Molecular Weight478.58 g/mol
Exact Mass478.21
IUPAC Name3-methyl-8-[[3-methyl-7-(2-methylpropyl)-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]-7-(2-methylpropyl)-4,5-dihydropurine-2,6-dione
SMILESCC(C)CN1C(SC2=NC3C(C(=O)NC(=O)N3C)N2CC(C)C)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C20H30N8O4S/c1-9(2)7-27-11-13(25(5)17(31)23-15(11)29)21-19(27)33-20-22-14-12(28(20)8-10(3)4)16(30)24-18(32)26(14)6/h9-14H,7-8H2,1-6H3,(H,23,29,31)(H,24,30,32)
InChIKeyDVYPFRQMCPRXNX-UHFFFAOYSA-N
XLogP0.13
TPSA130.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.58
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-methyl-8-[[3-methyl-7-(2-methylpropyl)-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]-7-(2-methylpropyl)-4,5-dihydropurine-2,6-dione with MolForge

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Related Compounds

8-[(2,6-dimethylmorpholin-4-yl)methyl]-3-methyl-7-(2-methylpropyl)-4,5-dihydropurine-2,6-dione
CID 74480209
7-heptyl-3-methyl-8-(2-methylpropylsulfanyl)-4,5-dihydropurine-2,6-dione
CID 78303689
3-methyl-8-(3-methylbutylsulfanyl)-7-prop-2-enyl-4,5-dihydropurine-2,6-dione
CID 78206148
3-methyl-8-phenylsulfanyl-7-propyl-4,5-dihydropurine-2,6-dione
CID 78295879
3-[[3-methyl-7-(3-methylbutyl)-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]propanoic acid
CID 78203642
3-methyl-8-(3-methylbutylsulfanyl)-7-nonyl-4,5-dihydropurine-2,6-dione
CID 78303462
8-(2-ethoxyethylsulfanyl)-3-methyl-7-(3-methylbutyl)-4,5-dihydropurine-2,6-dione
CID 78304642
8-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-3-methyl-7-(2-methylpropyl)-4,5-dihydropurine-2,6-dione
CID 45043469
ethyl 2-[[3-methyl-7-(3-methylbutyl)-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate
CID 78218241
3-methyl-7-(2-methylprop-2-enyl)-8-(3-oxobutan-2-ylsulfanyl)-4,5-dihydropurine-2,6-dione
CID 78343046
8-amino-7-ethyl-3-methyl-4,5-dihydropurine-2,6-dione
CID 78302943
8-ethylsulfanyl-3-methyl-7-pentyl-4,5-dihydropurine-2,6-dione
CID 78302970

Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-[[3-methyl-7-(2-methylpropyl)-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]-7-(2-methylpropyl)-4,5-dihydropurine-2,6-dione?
The IUPAC name of 3-methyl-8-[[3-methyl-7-(2-methylpropyl)-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]-7-(2-methylpropyl)-4,5-dihydropurine-2,6-dione (CID 78372999) is 3-methyl-8-[[3-methyl-7-(2-methylpropyl)-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]-7-(2-methylpropyl)-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 3-methyl-8-[[3-methyl-7-(2-methylpropyl)-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]-7-(2-methylpropyl)-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 3-methyl-8-[[3-methyl-7-(2-methylpropyl)-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]-7-(2-methylpropyl)-4,5-dihydropurine-2,6-dione is CC(C)CN1C(SC2=NC3C(C(=O)NC(=O)N3C)N2CC(C)C)=NC2C1C(=O)NC(=O)N2C.
What is the InChIKey of 3-methyl-8-[[3-methyl-7-(2-methylpropyl)-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]-7-(2-methylpropyl)-4,5-dihydropurine-2,6-dione?
The InChIKey is DVYPFRQMCPRXNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N8O4S/c1-9(2)7-27-11-13(25(5)17(31)23-15(11)29)21-19(27)33-20-22-14-12(28(20)8-10(3)4)16(30)24-18(32)26(14)6/h9-14H,7-8H2,1-6H3,(H,23,29,31)(H,24,30,32).
What are the key properties of 3-methyl-8-[[3-methyl-7-(2-methylpropyl)-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]-7-(2-methylpropyl)-4,5-dihydropurine-2,6-dione?
3-methyl-8-[[3-methyl-7-(2-methylpropyl)-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]-7-(2-methylpropyl)-4,5-dihydropurine-2,6-dione has a molecular weight of 478.58 g/mol, XLogP of 0.13, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-[[3-methyl-7-(2-methylpropyl)-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]-7-(2-methylpropyl)-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 78372999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).