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

C19H22N4O4S — CID 988092

IUPACmethyl (2S)-2-[3-methyl-2,6-dioxo-7-(3-phenylpropyl)purin-8-yl]sulfanylpropanoate
SMILESCOC(=O)[C@H](C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCc1ccccc1
InChIInChI=1S/C19H22N4O4S/c1-12(17(25)27-3)28-19-20-15-14(16(24)21-18(26)22(15)2)23(19)11-7-10-13-8-5-4-6-9-13/h4-6,8-9,12H,7,10-11H2,1-3H3,(H,21,24,26)/t12-/m0/s1
InChIKeyLYRUSFDONVWEBH-LBPRGKRZSA-N
MW402.48 g/mol
LogP1.71
Rot. Bonds7

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

methyl (2S)-2-[3-methyl-2,6-dioxo-7-(3-phenylpropyl)purin-8-yl]sulfanylpropanoate (PubChem CID 988092) has the molecular formula C19H22N4O4S and a molecular weight of 402.48 g/mol. Its IUPAC name is methyl (2S)-2-[3-methyl-2,6-dioxo-7-(3-phenylpropyl)purin-8-yl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[3-methyl-2,6-dioxo-7-(3-phenylpropyl)purin-8-yl]sulfanylpropanoate
PubChem CID988092
Molecular FormulaC19H22N4O4S
Molecular Weight402.48 g/mol
Exact Mass402.14
IUPAC Namemethyl (2S)-2-[3-methyl-2,6-dioxo-7-(3-phenylpropyl)purin-8-yl]sulfanylpropanoate
SMILESCOC(=O)[C@H](C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCc1ccccc1
InChIInChI=1S/C19H22N4O4S/c1-12(17(25)27-3)28-19-20-15-14(16(24)21-18(26)22(15)2)23(19)11-7-10-13-8-5-4-6-9-13/h4-6,8-9,12H,7,10-11H2,1-3H3,(H,21,24,26)/t12-/m0/s1
InChIKeyLYRUSFDONVWEBH-LBPRGKRZSA-N
XLogP1.71
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl (2S)-2-[3-methyl-2,6-dioxo-7-(3-phenoxypropyl)purin-8-yl]sulfanylpropanoate
CID 30842860
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
3-methyl-8-phenacylsulfanyl-7-(3-phenylpropyl)purine-2,6-dione
CID 1108953
8-[(2R)-2-hydroxypropyl]sulfanyl-3-methyl-7-(2-phenylethyl)purine-2,6-dione
CID 981765
2-[3-methyl-2,6-dioxo-7-(2-phenylethyl)purin-8-yl]sulfanylacetate
CID 4292806
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-(3-methoxypropylamino)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione
CID 645373
7-benzyl-8-[(2S)-butan-2-yl]sulfanyl-3-methylpurine-2,6-dione
CID 912158
methyl 2-[4-[3-methyl-2,6-dioxo-7-(3-phenylpropyl)purin-8-yl]piperazin-1-yl]acetate
CID 44898725

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[3-methyl-2,6-dioxo-7-(3-phenylpropyl)purin-8-yl]sulfanylpropanoate?
The IUPAC name of methyl (2S)-2-[3-methyl-2,6-dioxo-7-(3-phenylpropyl)purin-8-yl]sulfanylpropanoate (CID 988092) is methyl (2S)-2-[3-methyl-2,6-dioxo-7-(3-phenylpropyl)purin-8-yl]sulfanylpropanoate.
What is the SMILES notation for methyl (2S)-2-[3-methyl-2,6-dioxo-7-(3-phenylpropyl)purin-8-yl]sulfanylpropanoate?
The canonical SMILES for methyl (2S)-2-[3-methyl-2,6-dioxo-7-(3-phenylpropyl)purin-8-yl]sulfanylpropanoate is COC(=O)[C@H](C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCc1ccccc1.
What is the InChIKey of methyl (2S)-2-[3-methyl-2,6-dioxo-7-(3-phenylpropyl)purin-8-yl]sulfanylpropanoate?
The InChIKey is LYRUSFDONVWEBH-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H22N4O4S/c1-12(17(25)27-3)28-19-20-15-14(16(24)21-18(26)22(15)2)23(19)11-7-10-13-8-5-4-6-9-13/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-phenylpropyl)purin-8-yl]sulfanylpropanoate?
methyl (2S)-2-[3-methyl-2,6-dioxo-7-(3-phenylpropyl)purin-8-yl]sulfanylpropanoate has a molecular weight of 402.48 g/mol, XLogP of 1.71, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[3-methyl-2,6-dioxo-7-(3-phenylpropyl)purin-8-yl]sulfanylpropanoate is sourced from PubChem (CID 988092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).