3-[[2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]acetyl]amino]propanoic acid

C10H11N5O4S — CID 135891851

IUPAC3-[[2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]acetyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)CSc1nc2nc[nH]c2c(=O)[nH]1
InChIInChI=1S/C10H11N5O4S/c16-5(11-2-1-6(17)18)3-20-10-14-8-7(9(19)15-10)12-4-13-8/h4H,1-3H2,(H,11,16)(H,17,18)(H2,12,13,14,15,19)
InChIKeyLQJPZJYBFFNYCO-UHFFFAOYSA-N
MW297.30 g/mol
LogP-0.67
Rot. Bonds6

About 3-[[2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]acetyl]amino]propanoic acid

3-[[2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]acetyl]amino]propanoic acid (PubChem CID 135891851) has the molecular formula C10H11N5O4S and a molecular weight of 297.30 g/mol. Its IUPAC name is 3-[[2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]acetyl]amino]propanoic acid
PubChem CID135891851
Molecular FormulaC10H11N5O4S
Molecular Weight297.30 g/mol
Exact Mass297.05
IUPAC Name3-[[2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]acetyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)CSc1nc2nc[nH]c2c(=O)[nH]1
InChIInChI=1S/C10H11N5O4S/c16-5(11-2-1-6(17)18)3-20-10-14-8-7(9(19)15-10)12-4-13-8/h4H,1-3H2,(H,11,16)(H,17,18)(H2,12,13,14,15,19)
InChIKeyLQJPZJYBFFNYCO-UHFFFAOYSA-N
XLogP-0.67
TPSA140.83 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.30
LogP ≤ 5-0.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 3-[[2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]acetyl]amino]propanoic acid with MolForge

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Related Compounds

N-(3-methoxypropyl)-2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]acetamide
CID 135891904
2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1,7-dihydropurin-6-one
CID 135525865
N-(4-bromo-2-fluorophenyl)-2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]acetamide
CID 135999042
ethyl 4-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]butanoate
CID 135891893
2-pentylsulfanyl-1,7-dihydropurin-6-one
CID 135469329
2-(pyridin-4-ylmethylsulfanyl)-1,7-dihydropurin-6-one
CID 135999044
2-[(4-fluorophenyl)methylsulfanyl]-1,7-dihydropurin-6-one
CID 135509365
(2R)-2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]-2-phenylacetic acid
CID 136911944
2-[2-(2-methyl-1-benzofuran-3-yl)-2-oxoethyl]sulfanyl-1,7-dihydropurin-6-one
CID 135999001
2-[(6-oxo-1,7-dihydropurin-2-yl)amino]acetic acid
CID 135456846
2-[(6-methyl-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-propylacetamide
CID 135630811
N-(6-oxo-1,7-dihydropurin-2-yl)butanamide
CID 135411165

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]acetyl]amino]propanoic acid?
The IUPAC name of 3-[[2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]acetyl]amino]propanoic acid (CID 135891851) is 3-[[2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]acetyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]acetyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]acetyl]amino]propanoic acid is O=C(O)CCNC(=O)CSc1nc2nc[nH]c2c(=O)[nH]1.
What is the InChIKey of 3-[[2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]acetyl]amino]propanoic acid?
The InChIKey is LQJPZJYBFFNYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5O4S/c16-5(11-2-1-6(17)18)3-20-10-14-8-7(9(19)15-10)12-4-13-8/h4H,1-3H2,(H,11,16)(H,17,18)(H2,12,13,14,15,19).
What are the key properties of 3-[[2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]acetyl]amino]propanoic acid?
3-[[2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]acetyl]amino]propanoic acid has a molecular weight of 297.30 g/mol, XLogP of -0.67, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]acetyl]amino]propanoic acid is sourced from PubChem (CID 135891851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).