[(2S,5R)-5-[(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)methyl]oxolan-2-yl]methyl acetate

C13H14Cl2N4O3 — CID 146434906

IUPAC[(2S,5R)-5-[(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)methyl]oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1CC[C@H](Cn2ncc3c(Cl)nc(Cl)nc32)O1
InChIInChI=1S/C13H14Cl2N4O3/c1-7(20)21-6-9-3-2-8(22-9)5-19-12-10(4-16-19)11(14)17-13(15)18-12/h4,8-9H,2-3,5-6H2,1H3/t8-,9+/m1/s1
InChIKeyFJJOKSCFRAJTIO-BDAKNGLRSA-N
MW345.19 g/mol
LogP2.24
Rot. Bonds4

About [(2S,5R)-5-[(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)methyl]oxolan-2-yl]methyl acetate

[(2S,5R)-5-[(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)methyl]oxolan-2-yl]methyl acetate (PubChem CID 146434906) has the molecular formula C13H14Cl2N4O3 and a molecular weight of 345.19 g/mol. Its IUPAC name is [(2S,5R)-5-[(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)methyl]oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,5R)-5-[(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)methyl]oxolan-2-yl]methyl acetate
PubChem CID146434906
Molecular FormulaC13H14Cl2N4O3
Molecular Weight345.19 g/mol
Exact Mass344.04
IUPAC Name[(2S,5R)-5-[(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)methyl]oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1CC[C@H](Cn2ncc3c(Cl)nc(Cl)nc32)O1
InChIInChI=1S/C13H14Cl2N4O3/c1-7(20)21-6-9-3-2-8(22-9)5-19-12-10(4-16-19)11(14)17-13(15)18-12/h4,8-9H,2-3,5-6H2,1H3/t8-,9+/m1/s1
InChIKeyFJJOKSCFRAJTIO-BDAKNGLRSA-N
XLogP2.24
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.19
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(2S,5R)-5-[(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)methyl]oxolan-2-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-[(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)methyl]oxolan-2-yl]methyl acetate?
The IUPAC name of [(2S,5R)-5-[(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)methyl]oxolan-2-yl]methyl acetate (CID 146434906) is [(2S,5R)-5-[(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)methyl]oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,5R)-5-[(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)methyl]oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2S,5R)-5-[(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)methyl]oxolan-2-yl]methyl acetate is CC(=O)OC[C@@H]1CC[C@H](Cn2ncc3c(Cl)nc(Cl)nc32)O1.
What is the InChIKey of [(2S,5R)-5-[(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)methyl]oxolan-2-yl]methyl acetate?
The InChIKey is FJJOKSCFRAJTIO-BDAKNGLRSA-N. The full InChI is InChI=1S/C13H14Cl2N4O3/c1-7(20)21-6-9-3-2-8(22-9)5-19-12-10(4-16-19)11(14)17-13(15)18-12/h4,8-9H,2-3,5-6H2,1H3/t8-,9+/m1/s1.
What are the key properties of [(2S,5R)-5-[(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)methyl]oxolan-2-yl]methyl acetate?
[(2S,5R)-5-[(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)methyl]oxolan-2-yl]methyl acetate has a molecular weight of 345.19 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-5-[(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)methyl]oxolan-2-yl]methyl acetate is sourced from PubChem (CID 146434906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).