2-[[1-(2-hydroxyethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-propan-2-ylacetamide

C12H17N5O3S — CID 135731855

IUPAC2-[[1-(2-hydroxyethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CSc1nc2c(cnn2CCO)c(=O)[nH]1
InChIInChI=1S/C12H17N5O3S/c1-7(2)14-9(19)6-21-12-15-10-8(11(20)16-12)5-13-17(10)3-4-18/h5,7,18H,3-4,6H2,1-2H3,(H,14,19)(H,15,16,20)
InChIKeyXMCDMUWYKGWANY-UHFFFAOYSA-N
MW311.37 g/mol
LogP-0.27
Rot. Bonds6

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

2-[[1-(2-hydroxyethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-propan-2-ylacetamide (PubChem CID 135731855) has the molecular formula C12H17N5O3S and a molecular weight of 311.37 g/mol. Its IUPAC name is 2-[[1-(2-hydroxyethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[[1-(2-hydroxyethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-propan-2-ylacetamide
PubChem CID135731855
Molecular FormulaC12H17N5O3S
Molecular Weight311.37 g/mol
Exact Mass311.11
IUPAC Name2-[[1-(2-hydroxyethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CSc1nc2c(cnn2CCO)c(=O)[nH]1
InChIInChI=1S/C12H17N5O3S/c1-7(2)14-9(19)6-21-12-15-10-8(11(20)16-12)5-13-17(10)3-4-18/h5,7,18H,3-4,6H2,1-2H3,(H,14,19)(H,15,16,20)
InChIKeyXMCDMUWYKGWANY-UHFFFAOYSA-N
XLogP-0.27
TPSA112.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 5-0.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-hydroxyethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[[1-(2-hydroxyethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-propan-2-ylacetamide (CID 135731855) is 2-[[1-(2-hydroxyethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[[1-(2-hydroxyethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[[1-(2-hydroxyethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-propan-2-ylacetamide is CC(C)NC(=O)CSc1nc2c(cnn2CCO)c(=O)[nH]1.
What is the InChIKey of 2-[[1-(2-hydroxyethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-propan-2-ylacetamide?
The InChIKey is XMCDMUWYKGWANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O3S/c1-7(2)14-9(19)6-21-12-15-10-8(11(20)16-12)5-13-17(10)3-4-18/h5,7,18H,3-4,6H2,1-2H3,(H,14,19)(H,15,16,20).
What are the key properties of 2-[[1-(2-hydroxyethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-propan-2-ylacetamide?
2-[[1-(2-hydroxyethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-propan-2-ylacetamide has a molecular weight of 311.37 g/mol, XLogP of -0.27, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-hydroxyethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-propan-2-ylacetamide is sourced from PubChem (CID 135731855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).