diethyl (2S)-2-[5-(7H-purin-6-ylsulfanyl)pentanoylamino]butanedioate

C18H25N5O5S — CID 101132373

IUPACdiethyl (2S)-2-[5-(7H-purin-6-ylsulfanyl)pentanoylamino]butanedioate
SMILESCCOC(=O)C[C@H](NC(=O)CCCCSc1ncnc2nc[nH]c12)C(=O)OCC
InChIInChI=1S/C18H25N5O5S/c1-3-27-14(25)9-12(18(26)28-4-2)23-13(24)7-5-6-8-29-17-15-16(20-10-19-15)21-11-22-17/h10-12H,3-9H2,1-2H3,(H,23,24)(H,19,20,21,22)/t12-/m0/s1
InChIKeyGGSUQHIIPQXYRV-LBPRGKRZSA-N
MW423.50 g/mol
LogP1.62
Rot. Bonds12

About diethyl (2S)-2-[5-(7H-purin-6-ylsulfanyl)pentanoylamino]butanedioate

diethyl (2S)-2-[5-(7H-purin-6-ylsulfanyl)pentanoylamino]butanedioate (PubChem CID 101132373) has the molecular formula C18H25N5O5S and a molecular weight of 423.50 g/mol. Its IUPAC name is diethyl (2S)-2-[5-(7H-purin-6-ylsulfanyl)pentanoylamino]butanedioate.

Molecular Properties

Compound Namediethyl (2S)-2-[5-(7H-purin-6-ylsulfanyl)pentanoylamino]butanedioate
PubChem CID101132373
Molecular FormulaC18H25N5O5S
Molecular Weight423.50 g/mol
Exact Mass423.16
IUPAC Namediethyl (2S)-2-[5-(7H-purin-6-ylsulfanyl)pentanoylamino]butanedioate
SMILESCCOC(=O)C[C@H](NC(=O)CCCCSc1ncnc2nc[nH]c12)C(=O)OCC
InChIInChI=1S/C18H25N5O5S/c1-3-27-14(25)9-12(18(26)28-4-2)23-13(24)7-5-6-8-29-17-15-16(20-10-19-15)21-11-22-17/h10-12H,3-9H2,1-2H3,(H,23,24)(H,19,20,21,22)/t12-/m0/s1
InChIKeyGGSUQHIIPQXYRV-LBPRGKRZSA-N
XLogP1.62
TPSA136.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S)-4-methyl-2-[[2-[[2-[5-(7H-purin-6-ylsulfanyl)pentanoylamino]acetyl]amino]acetyl]amino]pentanoate
CID 102019175
ethyl 5-[[2-(5-ethoxy-5-oxopentyl)sulfanyl-7H-purin-6-yl]sulfanyl]pentanoate
CID 3478887
6-dodecylsulfanyl-7H-purine
CID 3778984
6-[4-(7H-purin-6-ylsulfanyl)butylsulfanyl]-7H-purine
CID 3844803
diethyl 2-(7H-purin-6-ylsulfanyl)propanedioate
CID 134066807
ethyl 2-amino-2-methyl-3-(7H-purin-6-ylsulfanyl)propanoate
CID 55053300
diethyl 2-(hexadecanoylamino)butanedioate
CID 22610319
dodecyl 2-(7H-purin-6-ylsulfanyl)acetate
CID 71296379
6-(5-hydroperoxyhex-5-enylsulfanyl)-7H-purine
CID 59018914
1-(7H-purin-6-ylsulfanyl)pentan-2-one
CID 62255400
ethyl 2-methyl-2-(7H-purin-6-ylsulfanyl)propanoate
CID 756720
2-amino-2-methyl-6-(7H-purin-6-ylsulfanyl)hexanamide
CID 62254165

Frequently Asked Questions

What is the IUPAC name of diethyl (2S)-2-[5-(7H-purin-6-ylsulfanyl)pentanoylamino]butanedioate?
The IUPAC name of diethyl (2S)-2-[5-(7H-purin-6-ylsulfanyl)pentanoylamino]butanedioate (CID 101132373) is diethyl (2S)-2-[5-(7H-purin-6-ylsulfanyl)pentanoylamino]butanedioate.
What is the SMILES notation for diethyl (2S)-2-[5-(7H-purin-6-ylsulfanyl)pentanoylamino]butanedioate?
The canonical SMILES for diethyl (2S)-2-[5-(7H-purin-6-ylsulfanyl)pentanoylamino]butanedioate is CCOC(=O)C[C@H](NC(=O)CCCCSc1ncnc2nc[nH]c12)C(=O)OCC.
What is the InChIKey of diethyl (2S)-2-[5-(7H-purin-6-ylsulfanyl)pentanoylamino]butanedioate?
The InChIKey is GGSUQHIIPQXYRV-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H25N5O5S/c1-3-27-14(25)9-12(18(26)28-4-2)23-13(24)7-5-6-8-29-17-15-16(20-10-19-15)21-11-22-17/h10-12H,3-9H2,1-2H3,(H,23,24)(H,19,20,21,22)/t12-/m0/s1.
What are the key properties of diethyl (2S)-2-[5-(7H-purin-6-ylsulfanyl)pentanoylamino]butanedioate?
diethyl (2S)-2-[5-(7H-purin-6-ylsulfanyl)pentanoylamino]butanedioate has a molecular weight of 423.50 g/mol, XLogP of 1.62, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S)-2-[5-(7H-purin-6-ylsulfanyl)pentanoylamino]butanedioate is sourced from PubChem (CID 101132373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).