(2S)-2-[(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanoic acid

C8H8N4O3S — CID 136739094

IUPAC(2S)-2-[(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanoic acid
SMILESC[C@H](Sc1nc2[nH]ncc2c(=O)[nH]1)C(=O)O
InChIInChI=1S/C8H8N4O3S/c1-3(7(14)15)16-8-10-5-4(2-9-12-5)6(13)11-8/h2-3H,1H3,(H,14,15)(H2,9,10,11,12,13)/t3-/m0/s1
InChIKeyLGADDOBZXSFIEG-VKHMYHEASA-N
MW240.24 g/mol
LogP0.21
Rot. Bonds3

About (2S)-2-[(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanoic acid

(2S)-2-[(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanoic acid (PubChem CID 136739094) has the molecular formula C8H8N4O3S and a molecular weight of 240.24 g/mol. Its IUPAC name is (2S)-2-[(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanoic acid
PubChem CID136739094
Molecular FormulaC8H8N4O3S
Molecular Weight240.24 g/mol
Exact Mass240.03
IUPAC Name(2S)-2-[(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanoic acid
SMILESC[C@H](Sc1nc2[nH]ncc2c(=O)[nH]1)C(=O)O
InChIInChI=1S/C8H8N4O3S/c1-3(7(14)15)16-8-10-5-4(2-9-12-5)6(13)11-8/h2-3H,1H3,(H,14,15)(H2,9,10,11,12,13)/t3-/m0/s1
InChIKeyLGADDOBZXSFIEG-VKHMYHEASA-N
XLogP0.21
TPSA111.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.24
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

6-methylsulfanyl-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one
CID 135483440
2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid
CID 135435928
N,N-diethyl-2-[(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 135472826
(2S)-2-[(4-methyl-6-oxo-5-phenoxy-1H-pyrimidin-2-yl)sulfanyl]propanoic acid
CID 135822768
(2S)-2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]propanoic acid
CID 135557037
6-(3-chloro-2-phenylsulfanylpropyl)sulfanyl-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one
CID 137211377
2,5-dimethyl-1,3,4-thiadiazole;6-[4-(5-methyl-1,3,4-thiadiazol-2-yl)-3-oxobutan-2-yl]sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-1-id-4-one;2-[(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-id-6-yl)sulfanyl]propanoic acid;bis(yttrium)
CID 163635872
(2S)-2-[(6-fluoro-4-oxo-3H-quinazolin-2-yl)sulfanyl]-N-methylpropanamide
CID 136718124
2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]propanoic acid
CID 650588
N-(5-methyl-1,2-oxazol-3-yl)-2-[(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 135831501
6-[(2-methylphenyl)methylsulfanyl]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one
CID 135472828
6-(dimethylamino)-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one
CID 135403384

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanoic acid?
The IUPAC name of (2S)-2-[(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanoic acid (CID 136739094) is (2S)-2-[(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanoic acid?
The canonical SMILES for (2S)-2-[(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanoic acid is C[C@H](Sc1nc2[nH]ncc2c(=O)[nH]1)C(=O)O.
What is the InChIKey of (2S)-2-[(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanoic acid?
The InChIKey is LGADDOBZXSFIEG-VKHMYHEASA-N. The full InChI is InChI=1S/C8H8N4O3S/c1-3(7(14)15)16-8-10-5-4(2-9-12-5)6(13)11-8/h2-3H,1H3,(H,14,15)(H2,9,10,11,12,13)/t3-/m0/s1.
What are the key properties of (2S)-2-[(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanoic acid?
(2S)-2-[(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanoic acid has a molecular weight of 240.24 g/mol, XLogP of 0.21, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 136739094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).