1-ethyl-5-[3-(2-hydroxyethylsulfanyl)propyl]-7-methylpyrazolo[5,4-d]pyrimidine-4,6-dione

C13H20N4O3S — CID 70533141

IUPAC1-ethyl-5-[3-(2-hydroxyethylsulfanyl)propyl]-7-methylpyrazolo[5,4-d]pyrimidine-4,6-dione
SMILESCCn1ncc2c(=O)n(CCCSCCO)c(=O)n(C)c21
InChIInChI=1S/C13H20N4O3S/c1-3-17-11-10(9-14-17)12(19)16(13(20)15(11)2)5-4-7-21-8-6-18/h9,18H,3-8H2,1-2H3
InChIKeyWZKFYZBFJXDOJK-UHFFFAOYSA-N
MW312.40 g/mol
LogP0.03
Rot. Bonds7

About 1-ethyl-5-[3-(2-hydroxyethylsulfanyl)propyl]-7-methylpyrazolo[5,4-d]pyrimidine-4,6-dione

1-ethyl-5-[3-(2-hydroxyethylsulfanyl)propyl]-7-methylpyrazolo[5,4-d]pyrimidine-4,6-dione (PubChem CID 70533141) has the molecular formula C13H20N4O3S and a molecular weight of 312.40 g/mol. Its IUPAC name is 1-ethyl-5-[3-(2-hydroxyethylsulfanyl)propyl]-7-methylpyrazolo[5,4-d]pyrimidine-4,6-dione.

Molecular Properties

Compound Name1-ethyl-5-[3-(2-hydroxyethylsulfanyl)propyl]-7-methylpyrazolo[5,4-d]pyrimidine-4,6-dione
PubChem CID70533141
Molecular FormulaC13H20N4O3S
Molecular Weight312.40 g/mol
Exact Mass312.13
IUPAC Name1-ethyl-5-[3-(2-hydroxyethylsulfanyl)propyl]-7-methylpyrazolo[5,4-d]pyrimidine-4,6-dione
SMILESCCn1ncc2c(=O)n(CCCSCCO)c(=O)n(C)c21
InChIInChI=1S/C13H20N4O3S/c1-3-17-11-10(9-14-17)12(19)16(13(20)15(11)2)5-4-7-21-8-6-18/h9,18H,3-8H2,1-2H3
InChIKeyWZKFYZBFJXDOJK-UHFFFAOYSA-N
XLogP0.03
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-[3-(2-hydroxyethylsulfanyl)propyl]-7-methylpyrazolo[5,4-d]pyrimidine-4,6-dione?
The IUPAC name of 1-ethyl-5-[3-(2-hydroxyethylsulfanyl)propyl]-7-methylpyrazolo[5,4-d]pyrimidine-4,6-dione (CID 70533141) is 1-ethyl-5-[3-(2-hydroxyethylsulfanyl)propyl]-7-methylpyrazolo[5,4-d]pyrimidine-4,6-dione.
What is the SMILES notation for 1-ethyl-5-[3-(2-hydroxyethylsulfanyl)propyl]-7-methylpyrazolo[5,4-d]pyrimidine-4,6-dione?
The canonical SMILES for 1-ethyl-5-[3-(2-hydroxyethylsulfanyl)propyl]-7-methylpyrazolo[5,4-d]pyrimidine-4,6-dione is CCn1ncc2c(=O)n(CCCSCCO)c(=O)n(C)c21.
What is the InChIKey of 1-ethyl-5-[3-(2-hydroxyethylsulfanyl)propyl]-7-methylpyrazolo[5,4-d]pyrimidine-4,6-dione?
The InChIKey is WZKFYZBFJXDOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3S/c1-3-17-11-10(9-14-17)12(19)16(13(20)15(11)2)5-4-7-21-8-6-18/h9,18H,3-8H2,1-2H3.
What are the key properties of 1-ethyl-5-[3-(2-hydroxyethylsulfanyl)propyl]-7-methylpyrazolo[5,4-d]pyrimidine-4,6-dione?
1-ethyl-5-[3-(2-hydroxyethylsulfanyl)propyl]-7-methylpyrazolo[5,4-d]pyrimidine-4,6-dione has a molecular weight of 312.40 g/mol, XLogP of 0.03, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-[3-(2-hydroxyethylsulfanyl)propyl]-7-methylpyrazolo[5,4-d]pyrimidine-4,6-dione is sourced from PubChem (CID 70533141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).