3,7-dimethyl-1-[3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propyl]purine-2,6-dione

C20H22N6O2S2 — CID 112783289

IUPAC3,7-dimethyl-1-[3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propyl]purine-2,6-dione
SMILESCn1cnc2c1c(=O)n(CCCSc1ncnc3sc4c(c13)CCCC4)c(=O)n2C
InChIInChI=1S/C20H22N6O2S2/c1-24-11-23-16-15(24)19(27)26(20(28)25(16)2)8-5-9-29-17-14-12-6-3-4-7-13(12)30-18(14)22-10-21-17/h10-11H,3-9H2,1-2H3
InChIKeyMCGFULVZNXSSCW-UHFFFAOYSA-N
MW442.57 g/mol
LogP2.50
Rot. Bonds5

About 3,7-dimethyl-1-[3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propyl]purine-2,6-dione

3,7-dimethyl-1-[3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propyl]purine-2,6-dione (PubChem CID 112783289) has the molecular formula C20H22N6O2S2 and a molecular weight of 442.57 g/mol. Its IUPAC name is 3,7-dimethyl-1-[3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propyl]purine-2,6-dione.

Molecular Properties

Compound Name3,7-dimethyl-1-[3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propyl]purine-2,6-dione
PubChem CID112783289
Molecular FormulaC20H22N6O2S2
Molecular Weight442.57 g/mol
Exact Mass442.12
IUPAC Name3,7-dimethyl-1-[3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propyl]purine-2,6-dione
SMILESCn1cnc2c1c(=O)n(CCCSc1ncnc3sc4c(c13)CCCC4)c(=O)n2C
InChIInChI=1S/C20H22N6O2S2/c1-24-11-23-16-15(24)19(27)26(20(28)25(16)2)8-5-9-29-17-14-12-6-3-4-7-13(12)30-18(14)22-10-21-17/h10-11H,3-9H2,1-2H3
InChIKeyMCGFULVZNXSSCW-UHFFFAOYSA-N
XLogP2.50
TPSA87.60 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.57
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propyl]-3,7-dimethylpurine-2,6-dione
CID 42988273
4-methyl-3-[2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)ethyl]-1,3-thiazol-2-one
CID 46675156
1-[3-(4-bromophenyl)sulfanylpropyl]-3,7-dimethylpurine-2,6-dione
CID 7956698
3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanoic acid
CID 793585
4-(cyclohexylmethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 866036
5-nitro-3-[3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)propyl]-1,3-benzoxazol-2-one
CID 86964703
4-[(4-methylphenyl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 731473
3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)propanoic acid
CID 35477207
3,7-dimethyl-1-[3-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropyl]purine-2,6-dione
CID 30990672
1-[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetyl]pyrrolidin-2-one
CID 7886314
12-[(1-methylimidazol-4-yl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene
CID 126825967
3,3-dimethyl-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)butan-2-one
CID 4811977

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-1-[3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propyl]purine-2,6-dione?
The IUPAC name of 3,7-dimethyl-1-[3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propyl]purine-2,6-dione (CID 112783289) is 3,7-dimethyl-1-[3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propyl]purine-2,6-dione.
What is the SMILES notation for 3,7-dimethyl-1-[3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propyl]purine-2,6-dione?
The canonical SMILES for 3,7-dimethyl-1-[3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propyl]purine-2,6-dione is Cn1cnc2c1c(=O)n(CCCSc1ncnc3sc4c(c13)CCCC4)c(=O)n2C.
What is the InChIKey of 3,7-dimethyl-1-[3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propyl]purine-2,6-dione?
The InChIKey is MCGFULVZNXSSCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O2S2/c1-24-11-23-16-15(24)19(27)26(20(28)25(16)2)8-5-9-29-17-14-12-6-3-4-7-13(12)30-18(14)22-10-21-17/h10-11H,3-9H2,1-2H3.
What are the key properties of 3,7-dimethyl-1-[3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propyl]purine-2,6-dione?
3,7-dimethyl-1-[3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propyl]purine-2,6-dione has a molecular weight of 442.57 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-1-[3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propyl]purine-2,6-dione is sourced from PubChem (CID 112783289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).