4-[[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)-oxo-propyl-λ6-sulfanylidene]amino]-4-oxobutanoic acid

C19H22N6O5S — CID 122683491

IUPAC4-[[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)-oxo-propyl-λ6-sulfanylidene]amino]-4-oxobutanoic acid
SMILESCCCS(=O)(=NC(=O)CCC(=O)O)c1nc(N)c2[nH]c(=O)n(Cc3ccccc3)c2n1
InChIInChI=1S/C19H22N6O5S/c1-2-10-31(30,24-13(26)8-9-14(27)28)18-22-16(20)15-17(23-18)25(19(29)21-15)11-12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3,(H,21,29)(H,27,28)(H2,20,22,23)
InChIKeyCQQUPTZWECFUIN-UHFFFAOYSA-N
MW446.49 g/mol
LogP1.38
Rot. Bonds8

About 4-[[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)-oxo-propyl-λ6-sulfanylidene]amino]-4-oxobutanoic acid

4-[[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)-oxo-propyl-λ6-sulfanylidene]amino]-4-oxobutanoic acid (PubChem CID 122683491) has the molecular formula C19H22N6O5S and a molecular weight of 446.49 g/mol. Its IUPAC name is 4-[[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)-oxo-propyl-λ6-sulfanylidene]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)-oxo-propyl-λ6-sulfanylidene]amino]-4-oxobutanoic acid
PubChem CID122683491
Molecular FormulaC19H22N6O5S
Molecular Weight446.49 g/mol
Exact Mass446.14
IUPAC Name4-[[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)-oxo-propyl-λ6-sulfanylidene]amino]-4-oxobutanoic acid
SMILESCCCS(=O)(=NC(=O)CCC(=O)O)c1nc(N)c2[nH]c(=O)n(Cc3ccccc3)c2n1
InChIInChI=1S/C19H22N6O5S/c1-2-10-31(30,24-13(26)8-9-14(27)28)18-22-16(20)15-17(23-18)25(19(29)21-15)11-12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3,(H,21,29)(H,27,28)(H2,20,22,23)
InChIKeyCQQUPTZWECFUIN-UHFFFAOYSA-N
XLogP1.38
TPSA173.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)-oxo-propyl-λ6-sulfanylidene]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

6-amino-9-benzyl-N-methyl-8-oxo-7H-purine-2-sulfonamide
CID 175036793
4-[[6-amino-8-oxo-2-(propylsulfonimidoyl)-7H-purin-9-yl]methyl]benzamide
CID 122671697
6-amino-9-benzyl-2-(2-methoxyethylsulfonimidoyl)-7H-purin-8-one
CID 163407800
N-[(4-amino-7-benzyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl)-oxo-propyl-λ6-sulfanylidene]pentanamide
CID 160708622
ethyl 4-[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)sulfonyloxy]butanoate
CID 174478542
6-amino-9-benzyl-2-butyl-7H-purin-8-one
CID 11779385
6-amino-9-benzyl-N-ethyl-8-oxo-7H-purine-2-carboxamide
CID 11977604
6-amino-9-benzyl-N-methyl-8-oxo-7H-purine-2-carboxamide
CID 11977603
6-amino-9-benzyl-8-oxo-7H-purine-2-sulfinic acid;propane
CID 175066439
2-[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)oxy]acetic acid
CID 59382538
6-amino-9-benzyl-2-pyrazol-1-yl-7H-purin-8-one
CID 71559053
(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)methylphosphonic acid
CID 11771998

Frequently Asked Questions

What is the IUPAC name of 4-[[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)-oxo-propyl-λ6-sulfanylidene]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)-oxo-propyl-λ6-sulfanylidene]amino]-4-oxobutanoic acid (CID 122683491) is 4-[[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)-oxo-propyl-λ6-sulfanylidene]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)-oxo-propyl-λ6-sulfanylidene]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)-oxo-propyl-λ6-sulfanylidene]amino]-4-oxobutanoic acid is CCCS(=O)(=NC(=O)CCC(=O)O)c1nc(N)c2[nH]c(=O)n(Cc3ccccc3)c2n1.
What is the InChIKey of 4-[[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)-oxo-propyl-λ6-sulfanylidene]amino]-4-oxobutanoic acid?
The InChIKey is CQQUPTZWECFUIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O5S/c1-2-10-31(30,24-13(26)8-9-14(27)28)18-22-16(20)15-17(23-18)25(19(29)21-15)11-12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3,(H,21,29)(H,27,28)(H2,20,22,23).
What are the key properties of 4-[[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)-oxo-propyl-λ6-sulfanylidene]amino]-4-oxobutanoic acid?
4-[[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)-oxo-propyl-λ6-sulfanylidene]amino]-4-oxobutanoic acid has a molecular weight of 446.49 g/mol, XLogP of 1.38, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)-oxo-propyl-λ6-sulfanylidene]amino]-4-oxobutanoic acid is sourced from PubChem (CID 122683491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).