4,6-dichloro-1-[5-(2-diethoxyphosphorylethoxymethyl)oxolan-2-yl]pyrazolo[5,4-d]pyrimidine;ethane

C18H29Cl2N4O5P — CID 142586984

IUPAC4,6-dichloro-1-[5-(2-diethoxyphosphorylethoxymethyl)oxolan-2-yl]pyrazolo[5,4-d]pyrimidine;ethane
SMILESCC.CCOP(=O)(CCOCC1CCC(n2ncc3c(Cl)nc(Cl)nc32)O1)OCC
InChIInChI=1S/C16H23Cl2N4O5P.C2H6/c1-3-25-28(23,26-4-2)8-7-24-10-11-5-6-13(27-11)22-15-12(9-19-22)14(17)20-16(18)21-15;1-2/h9,11,13H,3-8,10H2,1-2H3;1-2H3
InChIKeyAOGUIKUKCHIALD-UHFFFAOYSA-N
MW483.33 g/mol
LogP5.12
Rot. Bonds10

About 4,6-dichloro-1-[5-(2-diethoxyphosphorylethoxymethyl)oxolan-2-yl]pyrazolo[5,4-d]pyrimidine;ethane

4,6-dichloro-1-[5-(2-diethoxyphosphorylethoxymethyl)oxolan-2-yl]pyrazolo[5,4-d]pyrimidine;ethane (PubChem CID 142586984) has the molecular formula C18H29Cl2N4O5P and a molecular weight of 483.33 g/mol. Its IUPAC name is 4,6-dichloro-1-[5-(2-diethoxyphosphorylethoxymethyl)oxolan-2-yl]pyrazolo[5,4-d]pyrimidine;ethane.

Molecular Properties

Compound Name4,6-dichloro-1-[5-(2-diethoxyphosphorylethoxymethyl)oxolan-2-yl]pyrazolo[5,4-d]pyrimidine;ethane
PubChem CID142586984
Molecular FormulaC18H29Cl2N4O5P
Molecular Weight483.33 g/mol
Exact Mass482.13
IUPAC Name4,6-dichloro-1-[5-(2-diethoxyphosphorylethoxymethyl)oxolan-2-yl]pyrazolo[5,4-d]pyrimidine;ethane
SMILESCC.CCOP(=O)(CCOCC1CCC(n2ncc3c(Cl)nc(Cl)nc32)O1)OCC
InChIInChI=1S/C16H23Cl2N4O5P.C2H6/c1-3-25-28(23,26-4-2)8-7-24-10-11-5-6-13(27-11)22-15-12(9-19-22)14(17)20-16(18)21-15;1-2/h9,11,13H,3-8,10H2,1-2H3;1-2H3
InChIKeyAOGUIKUKCHIALD-UHFFFAOYSA-N
XLogP5.12
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.33
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-1-[5-(2-diethoxyphosphorylethoxymethyl)oxolan-2-yl]pyrazolo[5,4-d]pyrimidine;ethane?
The IUPAC name of 4,6-dichloro-1-[5-(2-diethoxyphosphorylethoxymethyl)oxolan-2-yl]pyrazolo[5,4-d]pyrimidine;ethane (CID 142586984) is 4,6-dichloro-1-[5-(2-diethoxyphosphorylethoxymethyl)oxolan-2-yl]pyrazolo[5,4-d]pyrimidine;ethane.
What is the SMILES notation for 4,6-dichloro-1-[5-(2-diethoxyphosphorylethoxymethyl)oxolan-2-yl]pyrazolo[5,4-d]pyrimidine;ethane?
The canonical SMILES for 4,6-dichloro-1-[5-(2-diethoxyphosphorylethoxymethyl)oxolan-2-yl]pyrazolo[5,4-d]pyrimidine;ethane is CC.CCOP(=O)(CCOCC1CCC(n2ncc3c(Cl)nc(Cl)nc32)O1)OCC.
What is the InChIKey of 4,6-dichloro-1-[5-(2-diethoxyphosphorylethoxymethyl)oxolan-2-yl]pyrazolo[5,4-d]pyrimidine;ethane?
The InChIKey is AOGUIKUKCHIALD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23Cl2N4O5P.C2H6/c1-3-25-28(23,26-4-2)8-7-24-10-11-5-6-13(27-11)22-15-12(9-19-22)14(17)20-16(18)21-15;1-2/h9,11,13H,3-8,10H2,1-2H3;1-2H3.
What are the key properties of 4,6-dichloro-1-[5-(2-diethoxyphosphorylethoxymethyl)oxolan-2-yl]pyrazolo[5,4-d]pyrimidine;ethane?
4,6-dichloro-1-[5-(2-diethoxyphosphorylethoxymethyl)oxolan-2-yl]pyrazolo[5,4-d]pyrimidine;ethane has a molecular weight of 483.33 g/mol, XLogP of 5.12, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-1-[5-(2-diethoxyphosphorylethoxymethyl)oxolan-2-yl]pyrazolo[5,4-d]pyrimidine;ethane is sourced from PubChem (CID 142586984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).