methyl (2S)-2-[3-methyl-2,6-dioxo-7-(3-phenoxypropyl)purin-8-yl]sulfanylpropanoate

C19H22N4O5S — CID 30842860

IUPACmethyl (2S)-2-[3-methyl-2,6-dioxo-7-(3-phenoxypropyl)purin-8-yl]sulfanylpropanoate
SMILESCOC(=O)[C@H](C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCOc1ccccc1
InChIInChI=1S/C19H22N4O5S/c1-12(17(25)27-3)29-19-20-15-14(16(24)21-18(26)22(15)2)23(19)10-7-11-28-13-8-5-4-6-9-13/h4-6,8-9,12H,7,10-11H2,1-3H3,(H,21,24,26)/t12-/m0/s1
InChIKeyZGFKGNRSQAWVND-LBPRGKRZSA-N
MW418.48 g/mol
LogP1.55
Rot. Bonds8

About methyl (2S)-2-[3-methyl-2,6-dioxo-7-(3-phenoxypropyl)purin-8-yl]sulfanylpropanoate

methyl (2S)-2-[3-methyl-2,6-dioxo-7-(3-phenoxypropyl)purin-8-yl]sulfanylpropanoate (PubChem CID 30842860) has the molecular formula C19H22N4O5S and a molecular weight of 418.48 g/mol. Its IUPAC name is methyl (2S)-2-[3-methyl-2,6-dioxo-7-(3-phenoxypropyl)purin-8-yl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[3-methyl-2,6-dioxo-7-(3-phenoxypropyl)purin-8-yl]sulfanylpropanoate
PubChem CID30842860
Molecular FormulaC19H22N4O5S
Molecular Weight418.48 g/mol
Exact Mass418.13
IUPAC Namemethyl (2S)-2-[3-methyl-2,6-dioxo-7-(3-phenoxypropyl)purin-8-yl]sulfanylpropanoate
SMILESCOC(=O)[C@H](C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCOc1ccccc1
InChIInChI=1S/C19H22N4O5S/c1-12(17(25)27-3)29-19-20-15-14(16(24)21-18(26)22(15)2)23(19)10-7-11-28-13-8-5-4-6-9-13/h4-6,8-9,12H,7,10-11H2,1-3H3,(H,21,24,26)/t12-/m0/s1
InChIKeyZGFKGNRSQAWVND-LBPRGKRZSA-N
XLogP1.55
TPSA108.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[3-methyl-2,6-dioxo-7-(3-phenoxypropyl)purin-8-yl]sulfanylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S)-2-[3-methyl-2,6-dioxo-7-(3-phenylpropyl)purin-8-yl]sulfanylpropanoate
CID 988092
methyl (2R)-2-[3-methyl-7-(3-methylbutyl)-2,6-dioxopurin-8-yl]sulfanylpropanoate
CID 987849
methyl (2R)-2-[3-methyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanylpropanoate
CID 985886
methyl 2-[3-methyl-7-(2-methylprop-2-enyl)-2,6-dioxopurin-8-yl]sulfanylpropanoate
CID 3481736
ethyl (2S)-2-[7-(2-amino-2-oxoethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylpropanoate
CID 40594254
ethyl (2R)-2-[7-(2-amino-2-oxoethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylpropanoate
CID 40594249
8-[[(2R)-2-hydroxypropyl]amino]-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione
CID 40692647
3-methyl-7-(3-methylbutyl)-8-[(2S)-3-oxobutan-2-yl]sulfanylpurine-2,6-dione
CID 700098
2-[7-[(2S)-2-hydroxy-3-phenoxypropyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanyl-N-phenylacetamide
CID 99806521
7-(2-hydroxy-3-phenoxypropyl)-3-methyl-8-propylsulfanylpurine-2,6-dione
CID 3107976
3-methyl-8-phenylsulfanyl-7-(3-phenylsulfanylpropyl)purine-2,6-dione
CID 82018448
8-butan-2-ylsulfanyl-7-heptyl-3-methylpurine-2,6-dione
CID 3119980

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[3-methyl-2,6-dioxo-7-(3-phenoxypropyl)purin-8-yl]sulfanylpropanoate?
The IUPAC name of methyl (2S)-2-[3-methyl-2,6-dioxo-7-(3-phenoxypropyl)purin-8-yl]sulfanylpropanoate (CID 30842860) is methyl (2S)-2-[3-methyl-2,6-dioxo-7-(3-phenoxypropyl)purin-8-yl]sulfanylpropanoate.
What is the SMILES notation for methyl (2S)-2-[3-methyl-2,6-dioxo-7-(3-phenoxypropyl)purin-8-yl]sulfanylpropanoate?
The canonical SMILES for methyl (2S)-2-[3-methyl-2,6-dioxo-7-(3-phenoxypropyl)purin-8-yl]sulfanylpropanoate is COC(=O)[C@H](C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCOc1ccccc1.
What is the InChIKey of methyl (2S)-2-[3-methyl-2,6-dioxo-7-(3-phenoxypropyl)purin-8-yl]sulfanylpropanoate?
The InChIKey is ZGFKGNRSQAWVND-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H22N4O5S/c1-12(17(25)27-3)29-19-20-15-14(16(24)21-18(26)22(15)2)23(19)10-7-11-28-13-8-5-4-6-9-13/h4-6,8-9,12H,7,10-11H2,1-3H3,(H,21,24,26)/t12-/m0/s1.
What are the key properties of methyl (2S)-2-[3-methyl-2,6-dioxo-7-(3-phenoxypropyl)purin-8-yl]sulfanylpropanoate?
methyl (2S)-2-[3-methyl-2,6-dioxo-7-(3-phenoxypropyl)purin-8-yl]sulfanylpropanoate has a molecular weight of 418.48 g/mol, XLogP of 1.55, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[3-methyl-2,6-dioxo-7-(3-phenoxypropyl)purin-8-yl]sulfanylpropanoate is sourced from PubChem (CID 30842860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).