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

C12H12Cl2N4O3 — CID 139481663

IUPAC[(2S,5R)-5-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1CC[C@H](n2ncc3c(Cl)nc(Cl)nc32)O1
InChIInChI=1S/C12H12Cl2N4O3/c1-6(19)20-5-7-2-3-9(21-7)18-11-8(4-15-18)10(13)16-12(14)17-11/h4,7,9H,2-3,5H2,1H3/t7-,9+/m0/s1
InChIKeyJHDCHIADCSWDEO-IONNQARKSA-N
MW331.16 g/mol
LogP2.37
Rot. Bonds3

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

[(2S,5R)-5-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)oxolan-2-yl]methyl acetate (PubChem CID 139481663) has the molecular formula C12H12Cl2N4O3 and a molecular weight of 331.16 g/mol. Its IUPAC name is [(2S,5R)-5-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,5R)-5-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)oxolan-2-yl]methyl acetate
PubChem CID139481663
Molecular FormulaC12H12Cl2N4O3
Molecular Weight331.16 g/mol
Exact Mass330.03
IUPAC Name[(2S,5R)-5-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1CC[C@H](n2ncc3c(Cl)nc(Cl)nc32)O1
InChIInChI=1S/C12H12Cl2N4O3/c1-6(19)20-5-7-2-3-9(21-7)18-11-8(4-15-18)10(13)16-12(14)17-11/h4,7,9H,2-3,5H2,1H3/t7-,9+/m0/s1
InChIKeyJHDCHIADCSWDEO-IONNQARKSA-N
XLogP2.37
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.16
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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)oxolan-2-yl]methyl acetate?
The IUPAC name of [(2S,5R)-5-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)oxolan-2-yl]methyl acetate (CID 139481663) is [(2S,5R)-5-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,5R)-5-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2S,5R)-5-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)oxolan-2-yl]methyl acetate is CC(=O)OC[C@@H]1CC[C@H](n2ncc3c(Cl)nc(Cl)nc32)O1.
What is the InChIKey of [(2S,5R)-5-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)oxolan-2-yl]methyl acetate?
The InChIKey is JHDCHIADCSWDEO-IONNQARKSA-N. The full InChI is InChI=1S/C12H12Cl2N4O3/c1-6(19)20-5-7-2-3-9(21-7)18-11-8(4-15-18)10(13)16-12(14)17-11/h4,7,9H,2-3,5H2,1H3/t7-,9+/m0/s1.
What are the key properties of [(2S,5R)-5-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)oxolan-2-yl]methyl acetate?
[(2S,5R)-5-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)oxolan-2-yl]methyl acetate has a molecular weight of 331.16 g/mol, XLogP of 2.37, 3 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)oxolan-2-yl]methyl acetate is sourced from PubChem (CID 139481663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).