7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylpurine-2,6-dione

C23H20ClN5O7S — CID 92904925

IUPAC7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(SCC(=O)c1ccc([N+](=O)[O-])cc1)n2C[C@H](O)COc1ccc(Cl)cc1
InChIInChI=1S/C23H20ClN5O7S/c1-27-20-19(21(32)26-22(27)33)28(10-16(30)11-36-17-8-4-14(24)5-9-17)23(25-20)37-12-18(31)13-2-6-15(7-3-13)29(34)35/h2-9,16,30H,10-12H2,1H3,(H,26,32,33)/t16-/m0/s1
InChIKeyZKZXBXIMGAXYHP-INIZCTEOSA-N
MW545.96 g/mol
LogP2.40
Rot. Bonds10

About 7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylpurine-2,6-dione

7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylpurine-2,6-dione (PubChem CID 92904925) has the molecular formula C23H20ClN5O7S and a molecular weight of 545.96 g/mol. Its IUPAC name is 7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylpurine-2,6-dione
PubChem CID92904925
Molecular FormulaC23H20ClN5O7S
Molecular Weight545.96 g/mol
Exact Mass545.08
IUPAC Name7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(SCC(=O)c1ccc([N+](=O)[O-])cc1)n2C[C@H](O)COc1ccc(Cl)cc1
InChIInChI=1S/C23H20ClN5O7S/c1-27-20-19(21(32)26-22(27)33)28(10-16(30)11-36-17-8-4-14(24)5-9-17)23(25-20)37-12-18(31)13-2-6-15(7-3-13)29(34)35/h2-9,16,30H,10-12H2,1H3,(H,26,32,33)/t16-/m0/s1
InChIKeyZKZXBXIMGAXYHP-INIZCTEOSA-N
XLogP2.40
TPSA162.35 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.96
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(2-hydroxyethylsulfanyl)-3-methylpurine-2,6-dione
CID 7008995
8-benzylsulfanyl-7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione
CID 3799192
7-[(2R)-2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 41476025
7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-nonylsulfanylpurine-2,6-dione
CID 3109650
8-butan-2-ylsulfanyl-7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione
CID 3107961
8-[(3-bromophenyl)methylsulfanyl]-7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione
CID 3109663
7-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methyl-8-(pentylamino)purine-2,6-dione
CID 18593338
7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-morpholin-4-ylpurine-2,6-dione
CID 980812
7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione
CID 41435151
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
7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[[(2R)-2-hydroxypropyl]amino]-3-methylpurine-2,6-dione
CID 41435141

Frequently Asked Questions

What is the IUPAC name of 7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylpurine-2,6-dione?
The IUPAC name of 7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylpurine-2,6-dione (CID 92904925) is 7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylpurine-2,6-dione.
What is the SMILES notation for 7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylpurine-2,6-dione?
The canonical SMILES for 7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylpurine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(SCC(=O)c1ccc([N+](=O)[O-])cc1)n2C[C@H](O)COc1ccc(Cl)cc1.
What is the InChIKey of 7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylpurine-2,6-dione?
The InChIKey is ZKZXBXIMGAXYHP-INIZCTEOSA-N. The full InChI is InChI=1S/C23H20ClN5O7S/c1-27-20-19(21(32)26-22(27)33)28(10-16(30)11-36-17-8-4-14(24)5-9-17)23(25-20)37-12-18(31)13-2-6-15(7-3-13)29(34)35/h2-9,16,30H,10-12H2,1H3,(H,26,32,33)/t16-/m0/s1.
What are the key properties of 7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylpurine-2,6-dione?
7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylpurine-2,6-dione has a molecular weight of 545.96 g/mol, XLogP of 2.40, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylpurine-2,6-dione is sourced from PubChem (CID 92904925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).