methyl 2-[[1-(2-hydroxyethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetate

C10H12N4O4S — CID 135752833

IUPACmethyl 2-[[1-(2-hydroxyethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nc2c(cnn2CCO)c(=O)[nH]1
InChIInChI=1S/C10H12N4O4S/c1-18-7(16)5-19-10-12-8-6(9(17)13-10)4-11-14(8)2-3-15/h4,15H,2-3,5H2,1H3,(H,12,13,17)
InChIKeyYXHDGDRPTZWNIZ-UHFFFAOYSA-N
MW284.30 g/mol
LogP-0.62
Rot. Bonds5

About methyl 2-[[1-(2-hydroxyethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetate

methyl 2-[[1-(2-hydroxyethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetate (PubChem CID 135752833) has the molecular formula C10H12N4O4S and a molecular weight of 284.30 g/mol. Its IUPAC name is methyl 2-[[1-(2-hydroxyethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[1-(2-hydroxyethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetate
PubChem CID135752833
Molecular FormulaC10H12N4O4S
Molecular Weight284.30 g/mol
Exact Mass284.06
IUPAC Namemethyl 2-[[1-(2-hydroxyethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nc2c(cnn2CCO)c(=O)[nH]1
InChIInChI=1S/C10H12N4O4S/c1-18-7(16)5-19-10-12-8-6(9(17)13-10)4-11-14(8)2-3-15/h4,15H,2-3,5H2,1H3,(H,12,13,17)
InChIKeyYXHDGDRPTZWNIZ-UHFFFAOYSA-N
XLogP-0.62
TPSA110.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.30
LogP ≤ 5-0.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-(2-hydroxyethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[1-(2-hydroxyethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetate (CID 135752833) is methyl 2-[[1-(2-hydroxyethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[1-(2-hydroxyethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[1-(2-hydroxyethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetate is COC(=O)CSc1nc2c(cnn2CCO)c(=O)[nH]1.
What is the InChIKey of methyl 2-[[1-(2-hydroxyethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetate?
The InChIKey is YXHDGDRPTZWNIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O4S/c1-18-7(16)5-19-10-12-8-6(9(17)13-10)4-11-14(8)2-3-15/h4,15H,2-3,5H2,1H3,(H,12,13,17).
What are the key properties of methyl 2-[[1-(2-hydroxyethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetate?
methyl 2-[[1-(2-hydroxyethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetate has a molecular weight of 284.30 g/mol, XLogP of -0.62, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-(2-hydroxyethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetate is sourced from PubChem (CID 135752833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).