dimethyl 2-[2-(2-amino-6-chloropurin-7-yl)ethyl]propanedioate

C12H14ClN5O4 — CID 139597192

IUPACdimethyl 2-[2-(2-amino-6-chloropurin-7-yl)ethyl]propanedioate
SMILESCOC(=O)C(CCn1cnc2nc(N)nc(Cl)c21)C(=O)OC
InChIInChI=1S/C12H14ClN5O4/c1-21-10(19)6(11(20)22-2)3-4-18-5-15-9-7(18)8(13)16-12(14)17-9/h5-6H,3-4H2,1-2H3,(H2,14,16,17)
InChIKeySZRVBWRNUDCPKF-UHFFFAOYSA-N
MW327.73 g/mol
LogP0.41
Rot. Bonds5

About dimethyl 2-[2-(2-amino-6-chloropurin-7-yl)ethyl]propanedioate

dimethyl 2-[2-(2-amino-6-chloropurin-7-yl)ethyl]propanedioate (PubChem CID 139597192) has the molecular formula C12H14ClN5O4 and a molecular weight of 327.73 g/mol. Its IUPAC name is dimethyl 2-[2-(2-amino-6-chloropurin-7-yl)ethyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[2-(2-amino-6-chloropurin-7-yl)ethyl]propanedioate
PubChem CID139597192
Molecular FormulaC12H14ClN5O4
Molecular Weight327.73 g/mol
Exact Mass327.07
IUPAC Namedimethyl 2-[2-(2-amino-6-chloropurin-7-yl)ethyl]propanedioate
SMILESCOC(=O)C(CCn1cnc2nc(N)nc(Cl)c21)C(=O)OC
InChIInChI=1S/C12H14ClN5O4/c1-21-10(19)6(11(20)22-2)3-4-18-5-15-9-7(18)8(13)16-12(14)17-9/h5-6H,3-4H2,1-2H3,(H2,14,16,17)
InChIKeySZRVBWRNUDCPKF-UHFFFAOYSA-N
XLogP0.41
TPSA122.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.73
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[2-(2-amino-6-chloropurin-7-yl)ethyl]propanedioate?
The IUPAC name of dimethyl 2-[2-(2-amino-6-chloropurin-7-yl)ethyl]propanedioate (CID 139597192) is dimethyl 2-[2-(2-amino-6-chloropurin-7-yl)ethyl]propanedioate.
What is the SMILES notation for dimethyl 2-[2-(2-amino-6-chloropurin-7-yl)ethyl]propanedioate?
The canonical SMILES for dimethyl 2-[2-(2-amino-6-chloropurin-7-yl)ethyl]propanedioate is COC(=O)C(CCn1cnc2nc(N)nc(Cl)c21)C(=O)OC.
What is the InChIKey of dimethyl 2-[2-(2-amino-6-chloropurin-7-yl)ethyl]propanedioate?
The InChIKey is SZRVBWRNUDCPKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN5O4/c1-21-10(19)6(11(20)22-2)3-4-18-5-15-9-7(18)8(13)16-12(14)17-9/h5-6H,3-4H2,1-2H3,(H2,14,16,17).
What are the key properties of dimethyl 2-[2-(2-amino-6-chloropurin-7-yl)ethyl]propanedioate?
dimethyl 2-[2-(2-amino-6-chloropurin-7-yl)ethyl]propanedioate has a molecular weight of 327.73 g/mol, XLogP of 0.41, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[2-(2-amino-6-chloropurin-7-yl)ethyl]propanedioate is sourced from PubChem (CID 139597192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).