2-[7-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetic acid

C19H22N4O6S — CID 42504033

IUPAC2-[7-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetic acid
SMILESCc1ccc(OC[C@@H](O)Cn2c(SCC(=O)O)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C19H22N4O6S/c1-11-4-6-13(7-5-11)29-9-12(24)8-23-15-16(20-18(23)30-10-14(25)26)21(2)19(28)22(3)17(15)27/h4-7,12,24H,8-10H2,1-3H3,(H,25,26)/t12-/m0/s1
InChIKeyMAEIAFRMSDXBNR-LBPRGKRZSA-N
MW434.47 g/mol
LogP0.36
Rot. Bonds8

About 2-[7-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetic acid

2-[7-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetic acid (PubChem CID 42504033) has the molecular formula C19H22N4O6S and a molecular weight of 434.47 g/mol. Its IUPAC name is 2-[7-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[7-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetic acid
PubChem CID42504033
Molecular FormulaC19H22N4O6S
Molecular Weight434.47 g/mol
Exact Mass434.13
IUPAC Name2-[7-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetic acid
SMILESCc1ccc(OC[C@@H](O)Cn2c(SCC(=O)O)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C19H22N4O6S/c1-11-4-6-13(7-5-11)29-9-12(24)8-23-15-16(20-18(23)30-10-14(25)26)21(2)19(28)22(3)17(15)27/h4-7,12,24H,8-10H2,1-3H3,(H,25,26)/t12-/m0/s1
InChIKeyMAEIAFRMSDXBNR-LBPRGKRZSA-N
XLogP0.36
TPSA128.58 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[7-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetic acid with MolForge

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Related Compounds

7-[2-hydroxy-3-(4-methylphenoxy)propyl]-1,3-dimethyl-8-(pentylamino)purine-2,6-dione
CID 4264621
7-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-8-(3-methoxypropylamino)-1,3-dimethylpurine-2,6-dione
CID 42476665
ethyl 2-[7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetate
CID 41475982
7-(2-hydroxy-3-phenoxypropyl)-1,3-dimethyl-8-(methylamino)purine-2,6-dione
CID 3159067
8-(diethylamino)-7-(2-hydroxy-3-phenoxypropyl)-1,3-dimethylpurine-2,6-dione
CID 3159070
7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione
CID 41000325
N-[4-[3-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropoxy]phenyl]acetamide
CID 100994564
8-(dimethylamino)-7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
CID 6485849
7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione
CID 3144883
8-amino-7-[2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
CID 3159091
7-[(2R)-2-hydroxy-3-phenoxypropyl]-8-[[(2S)-2-hydroxypropyl]amino]-1,3-dimethylpurine-2,6-dione
CID 40692720
8-(butan-2-ylamino)-7-(2-hydroxy-3-phenoxypropyl)-1,3-dimethylpurine-2,6-dione
CID 3159073

Frequently Asked Questions

What is the IUPAC name of 2-[7-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetic acid?
The IUPAC name of 2-[7-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetic acid (CID 42504033) is 2-[7-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[7-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetic acid?
The canonical SMILES for 2-[7-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetic acid is Cc1ccc(OC[C@@H](O)Cn2c(SCC(=O)O)nc3c2c(=O)n(C)c(=O)n3C)cc1.
What is the InChIKey of 2-[7-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetic acid?
The InChIKey is MAEIAFRMSDXBNR-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H22N4O6S/c1-11-4-6-13(7-5-11)29-9-12(24)8-23-15-16(20-18(23)30-10-14(25)26)21(2)19(28)22(3)17(15)27/h4-7,12,24H,8-10H2,1-3H3,(H,25,26)/t12-/m0/s1.
What are the key properties of 2-[7-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetic acid?
2-[7-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetic acid has a molecular weight of 434.47 g/mol, XLogP of 0.36, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetic acid is sourced from PubChem (CID 42504033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).