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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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).