[5-[5-(2-amino-2-oxoethyl)-4-oxo-7-propylpyrazolo[4,5-d]triazin-3-yl]-1,3-oxathiolan-2-yl]methyl acetate

C15H20N6O5S — CID 162466696

IUPAC[5-[5-(2-amino-2-oxoethyl)-4-oxo-7-propylpyrazolo[4,5-d]triazin-3-yl]-1,3-oxathiolan-2-yl]methyl acetate
SMILESCCCc1nn(CC(N)=O)c2c(=O)n(C3CSC(COC(C)=O)O3)nnc12
InChIInChI=1S/C15H20N6O5S/c1-3-4-9-13-14(20(18-9)5-10(16)23)15(24)21(19-17-13)11-7-27-12(26-11)6-25-8(2)22/h11-12H,3-7H2,1-2H3,(H2,16,23)
InChIKeyNSJAUUGBHOSSSQ-UHFFFAOYSA-N
MW396.43 g/mol
LogP-0.42
Rot. Bonds7

About [5-[5-(2-amino-2-oxoethyl)-4-oxo-7-propylpyrazolo[4,5-d]triazin-3-yl]-1,3-oxathiolan-2-yl]methyl acetate

[5-[5-(2-amino-2-oxoethyl)-4-oxo-7-propylpyrazolo[4,5-d]triazin-3-yl]-1,3-oxathiolan-2-yl]methyl acetate (PubChem CID 162466696) has the molecular formula C15H20N6O5S and a molecular weight of 396.43 g/mol. Its IUPAC name is [5-[5-(2-amino-2-oxoethyl)-4-oxo-7-propylpyrazolo[4,5-d]triazin-3-yl]-1,3-oxathiolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[5-[5-(2-amino-2-oxoethyl)-4-oxo-7-propylpyrazolo[4,5-d]triazin-3-yl]-1,3-oxathiolan-2-yl]methyl acetate
PubChem CID162466696
Molecular FormulaC15H20N6O5S
Molecular Weight396.43 g/mol
Exact Mass396.12
IUPAC Name[5-[5-(2-amino-2-oxoethyl)-4-oxo-7-propylpyrazolo[4,5-d]triazin-3-yl]-1,3-oxathiolan-2-yl]methyl acetate
SMILESCCCc1nn(CC(N)=O)c2c(=O)n(C3CSC(COC(C)=O)O3)nnc12
InChIInChI=1S/C15H20N6O5S/c1-3-4-9-13-14(20(18-9)5-10(16)23)15(24)21(19-17-13)11-7-27-12(26-11)6-25-8(2)22/h11-12H,3-7H2,1-2H3,(H2,16,23)
InChIKeyNSJAUUGBHOSSSQ-UHFFFAOYSA-N
XLogP-0.42
TPSA144.22 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.43
LogP ≤ 5-0.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of [5-[5-(2-amino-2-oxoethyl)-4-oxo-7-propylpyrazolo[4,5-d]triazin-3-yl]-1,3-oxathiolan-2-yl]methyl acetate?
The IUPAC name of [5-[5-(2-amino-2-oxoethyl)-4-oxo-7-propylpyrazolo[4,5-d]triazin-3-yl]-1,3-oxathiolan-2-yl]methyl acetate (CID 162466696) is [5-[5-(2-amino-2-oxoethyl)-4-oxo-7-propylpyrazolo[4,5-d]triazin-3-yl]-1,3-oxathiolan-2-yl]methyl acetate.
What is the SMILES notation for [5-[5-(2-amino-2-oxoethyl)-4-oxo-7-propylpyrazolo[4,5-d]triazin-3-yl]-1,3-oxathiolan-2-yl]methyl acetate?
The canonical SMILES for [5-[5-(2-amino-2-oxoethyl)-4-oxo-7-propylpyrazolo[4,5-d]triazin-3-yl]-1,3-oxathiolan-2-yl]methyl acetate is CCCc1nn(CC(N)=O)c2c(=O)n(C3CSC(COC(C)=O)O3)nnc12.
What is the InChIKey of [5-[5-(2-amino-2-oxoethyl)-4-oxo-7-propylpyrazolo[4,5-d]triazin-3-yl]-1,3-oxathiolan-2-yl]methyl acetate?
The InChIKey is NSJAUUGBHOSSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6O5S/c1-3-4-9-13-14(20(18-9)5-10(16)23)15(24)21(19-17-13)11-7-27-12(26-11)6-25-8(2)22/h11-12H,3-7H2,1-2H3,(H2,16,23).
What are the key properties of [5-[5-(2-amino-2-oxoethyl)-4-oxo-7-propylpyrazolo[4,5-d]triazin-3-yl]-1,3-oxathiolan-2-yl]methyl acetate?
[5-[5-(2-amino-2-oxoethyl)-4-oxo-7-propylpyrazolo[4,5-d]triazin-3-yl]-1,3-oxathiolan-2-yl]methyl acetate has a molecular weight of 396.43 g/mol, XLogP of -0.42, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[5-(2-amino-2-oxoethyl)-4-oxo-7-propylpyrazolo[4,5-d]triazin-3-yl]-1,3-oxathiolan-2-yl]methyl acetate is sourced from PubChem (CID 162466696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).