8-[benzyl(methyl)amino]-1,3-dimethyl-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]purine-2,6-dione

C24H25N9O2S — CID 5187561

IUPAC8-[benzyl(methyl)amino]-1,3-dimethyl-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]purine-2,6-dione
SMILESCN(Cc1ccccc1)c1nc2c(c(=O)n(C)c(=O)n2C)n1CCSc1nnnn1-c1ccccc1
InChIInChI=1S/C24H25N9O2S/c1-29(16-17-10-6-4-7-11-17)22-25-20-19(21(34)31(3)24(35)30(20)2)32(22)14-15-36-23-26-27-28-33(23)18-12-8-5-9-13-18/h4-13H,14-16H2,1-3H3
InChIKeyGUPMXEGPSSHUOO-UHFFFAOYSA-N
MW503.59 g/mol
LogP1.84
Rot. Bonds8

About 8-[benzyl(methyl)amino]-1,3-dimethyl-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]purine-2,6-dione

8-[benzyl(methyl)amino]-1,3-dimethyl-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]purine-2,6-dione (PubChem CID 5187561) has the molecular formula C24H25N9O2S and a molecular weight of 503.59 g/mol. Its IUPAC name is 8-[benzyl(methyl)amino]-1,3-dimethyl-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]purine-2,6-dione.

Molecular Properties

Compound Name8-[benzyl(methyl)amino]-1,3-dimethyl-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]purine-2,6-dione
PubChem CID5187561
Molecular FormulaC24H25N9O2S
Molecular Weight503.59 g/mol
Exact Mass503.19
IUPAC Name8-[benzyl(methyl)amino]-1,3-dimethyl-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]purine-2,6-dione
SMILESCN(Cc1ccccc1)c1nc2c(c(=O)n(C)c(=O)n2C)n1CCSc1nnnn1-c1ccccc1
InChIInChI=1S/C24H25N9O2S/c1-29(16-17-10-6-4-7-11-17)22-25-20-19(21(34)31(3)24(35)30(20)2)32(22)14-15-36-23-26-27-28-33(23)18-12-8-5-9-13-18/h4-13H,14-16H2,1-3H3
InChIKeyGUPMXEGPSSHUOO-UHFFFAOYSA-N
XLogP1.84
TPSA108.66 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.59
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 8-[benzyl(methyl)amino]-1,3-dimethyl-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]purine-2,6-dione with MolForge

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Related Compounds

8-[benzyl(methyl)amino]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione
CID 659536
8-[benzyl(methyl)amino]-1,3-dimethyl-7-phenacylpurine-2,6-dione
CID 4594431
8-[benzyl(methyl)amino]-7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
CID 41068518
N,N-dimethyl-3-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 18731478
8-[[benzyl(methyl)amino]methyl]-7-[(2R)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
CID 7137530
8-(4-benzylpiperazin-1-yl)-3-methyl-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]purine-2,6-dione
CID 4534634
8-[benzyl(methyl)amino]-3,7-dimethyl-1-[(4-methylphenyl)methyl]purine-2,6-dione
CID 27370839
6-amino-1-benzyl-3-methyl-5-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]pyrimidine-2,4-dione
CID 2467925
2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 978604
7-benzyl-1,3-dimethyl-8-(2-methylpropylsulfanyl)purine-2,6-dione
CID 979250
7-benzyl-1,3-dimethyl-8-methylsulfanylpurine-2,6-dione
CID 628923
N',N'-dimethyl-N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]ethane-1,2-diamine
CID 62578094

Frequently Asked Questions

What is the IUPAC name of 8-[benzyl(methyl)amino]-1,3-dimethyl-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]purine-2,6-dione?
The IUPAC name of 8-[benzyl(methyl)amino]-1,3-dimethyl-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]purine-2,6-dione (CID 5187561) is 8-[benzyl(methyl)amino]-1,3-dimethyl-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]purine-2,6-dione.
What is the SMILES notation for 8-[benzyl(methyl)amino]-1,3-dimethyl-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]purine-2,6-dione?
The canonical SMILES for 8-[benzyl(methyl)amino]-1,3-dimethyl-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]purine-2,6-dione is CN(Cc1ccccc1)c1nc2c(c(=O)n(C)c(=O)n2C)n1CCSc1nnnn1-c1ccccc1.
What is the InChIKey of 8-[benzyl(methyl)amino]-1,3-dimethyl-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]purine-2,6-dione?
The InChIKey is GUPMXEGPSSHUOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N9O2S/c1-29(16-17-10-6-4-7-11-17)22-25-20-19(21(34)31(3)24(35)30(20)2)32(22)14-15-36-23-26-27-28-33(23)18-12-8-5-9-13-18/h4-13H,14-16H2,1-3H3.
What are the key properties of 8-[benzyl(methyl)amino]-1,3-dimethyl-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]purine-2,6-dione?
8-[benzyl(methyl)amino]-1,3-dimethyl-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]purine-2,6-dione has a molecular weight of 503.59 g/mol, XLogP of 1.84, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[benzyl(methyl)amino]-1,3-dimethyl-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]purine-2,6-dione is sourced from PubChem (CID 5187561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).