2-[7-[(2S)-2-hydroxy-3-phenoxypropyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanyl-N-phenylacetamide

C23H23N5O5S — CID 99806521

IUPAC2-[7-[(2S)-2-hydroxy-3-phenoxypropyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanyl-N-phenylacetamide
SMILESCn1c(=O)[nH]c(=O)c2c1nc(SCC(=O)Nc1ccccc1)n2C[C@H](O)COc1ccccc1
InChIInChI=1S/C23H23N5O5S/c1-27-20-19(21(31)26-22(27)32)28(12-16(29)13-33-17-10-6-3-7-11-17)23(25-20)34-14-18(30)24-15-8-4-2-5-9-15/h2-11,16,29H,12-14H2,1H3,(H,24,30)(H,26,31,32)/t16-/m0/s1
InChIKeyLJPSUMAKKPCEAD-INIZCTEOSA-N
MW481.53 g/mol
LogP1.59
Rot. Bonds9

About 2-[7-[(2S)-2-hydroxy-3-phenoxypropyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanyl-N-phenylacetamide

2-[7-[(2S)-2-hydroxy-3-phenoxypropyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanyl-N-phenylacetamide (PubChem CID 99806521) has the molecular formula C23H23N5O5S and a molecular weight of 481.53 g/mol. Its IUPAC name is 2-[7-[(2S)-2-hydroxy-3-phenoxypropyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanyl-N-phenylacetamide.

Molecular Properties

Compound Name2-[7-[(2S)-2-hydroxy-3-phenoxypropyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanyl-N-phenylacetamide
PubChem CID99806521
Molecular FormulaC23H23N5O5S
Molecular Weight481.53 g/mol
Exact Mass481.14
IUPAC Name2-[7-[(2S)-2-hydroxy-3-phenoxypropyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanyl-N-phenylacetamide
SMILESCn1c(=O)[nH]c(=O)c2c1nc(SCC(=O)Nc1ccccc1)n2C[C@H](O)COc1ccccc1
InChIInChI=1S/C23H23N5O5S/c1-27-20-19(21(31)26-22(27)32)28(12-16(29)13-33-17-10-6-3-7-11-17)23(25-20)34-14-18(30)24-15-8-4-2-5-9-15/h2-11,16,29H,12-14H2,1H3,(H,24,30)(H,26,31,32)/t16-/m0/s1
InChIKeyLJPSUMAKKPCEAD-INIZCTEOSA-N
XLogP1.59
TPSA131.24 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.53
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[7-[(2S)-2-hydroxy-3-phenoxypropyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanyl-N-phenylacetamide with MolForge

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Related Compounds

7-(2-hydroxy-3-phenoxypropyl)-3-methyl-8-propylsulfanylpurine-2,6-dione
CID 3107976
7-(2-hydroxy-3-phenoxypropyl)-3-methyl-8-nonylsulfanylpurine-2,6-dione
CID 3825141
8-decylsulfanyl-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione
CID 3119968
8-benzylsulfanyl-7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione
CID 3799192
8-(benzylamino)-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione
CID 3107945
8-[[(2R)-butan-2-yl]amino]-7-[(2R)-2-hydroxy-3-phenoxypropyl]-3-methylpurine-2,6-dione
CID 40692701
8-[[(2S)-butan-2-yl]amino]-7-[(2R)-2-hydroxy-3-phenoxypropyl]-3-methylpurine-2,6-dione
CID 40692702
7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(2-hydroxyethylsulfanyl)-3-methylpurine-2,6-dione
CID 7008995
7-[(2S)-2-hydroxy-3-phenoxypropyl]-8-(3-hydroxypropylamino)-3-methylpurine-2,6-dione
CID 7006885
8-[2-(diethylamino)ethylamino]-7-[(2S)-2-hydroxy-3-phenoxypropyl]-3-methylpurine-2,6-dione
CID 1130693
7-[(2R)-2-hydroxy-3-phenoxypropyl]-3-methyl-8-(4-methylphenoxy)purine-2,6-dione
CID 99806395
8-[(2R)-2,3-dihydroxypropyl]sulfanyl-7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione
CID 41036449

Frequently Asked Questions

What is the IUPAC name of 2-[7-[(2S)-2-hydroxy-3-phenoxypropyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanyl-N-phenylacetamide?
The IUPAC name of 2-[7-[(2S)-2-hydroxy-3-phenoxypropyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanyl-N-phenylacetamide (CID 99806521) is 2-[7-[(2S)-2-hydroxy-3-phenoxypropyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanyl-N-phenylacetamide.
What is the SMILES notation for 2-[7-[(2S)-2-hydroxy-3-phenoxypropyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanyl-N-phenylacetamide?
The canonical SMILES for 2-[7-[(2S)-2-hydroxy-3-phenoxypropyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanyl-N-phenylacetamide is Cn1c(=O)[nH]c(=O)c2c1nc(SCC(=O)Nc1ccccc1)n2C[C@H](O)COc1ccccc1.
What is the InChIKey of 2-[7-[(2S)-2-hydroxy-3-phenoxypropyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanyl-N-phenylacetamide?
The InChIKey is LJPSUMAKKPCEAD-INIZCTEOSA-N. The full InChI is InChI=1S/C23H23N5O5S/c1-27-20-19(21(31)26-22(27)32)28(12-16(29)13-33-17-10-6-3-7-11-17)23(25-20)34-14-18(30)24-15-8-4-2-5-9-15/h2-11,16,29H,12-14H2,1H3,(H,24,30)(H,26,31,32)/t16-/m0/s1.
What are the key properties of 2-[7-[(2S)-2-hydroxy-3-phenoxypropyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanyl-N-phenylacetamide?
2-[7-[(2S)-2-hydroxy-3-phenoxypropyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanyl-N-phenylacetamide has a molecular weight of 481.53 g/mol, XLogP of 1.59, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[(2S)-2-hydroxy-3-phenoxypropyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanyl-N-phenylacetamide is sourced from PubChem (CID 99806521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).