dimethyl 2-[2-[2-chloro-6-(methylamino)purin-9-yl]ethyl]propanedioate

C13H16ClN5O4 — CID 10641015

IUPACdimethyl 2-[2-[2-chloro-6-(methylamino)purin-9-yl]ethyl]propanedioate
SMILESCNc1nc(Cl)nc2c1ncn2CCC(C(=O)OC)C(=O)OC
InChIInChI=1S/C13H16ClN5O4/c1-15-9-8-10(18-13(14)17-9)19(6-16-8)5-4-7(11(20)22-2)12(21)23-3/h6-7H,4-5H2,1-3H3,(H,15,17,18)
InChIKeyPQGXRUIWFYBLPP-UHFFFAOYSA-N
MW341.76 g/mol
LogP0.87
Rot. Bonds6

About dimethyl 2-[2-[2-chloro-6-(methylamino)purin-9-yl]ethyl]propanedioate

dimethyl 2-[2-[2-chloro-6-(methylamino)purin-9-yl]ethyl]propanedioate (PubChem CID 10641015) has the molecular formula C13H16ClN5O4 and a molecular weight of 341.76 g/mol. Its IUPAC name is dimethyl 2-[2-[2-chloro-6-(methylamino)purin-9-yl]ethyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[2-[2-chloro-6-(methylamino)purin-9-yl]ethyl]propanedioate
PubChem CID10641015
Molecular FormulaC13H16ClN5O4
Molecular Weight341.76 g/mol
Exact Mass341.09
IUPAC Namedimethyl 2-[2-[2-chloro-6-(methylamino)purin-9-yl]ethyl]propanedioate
SMILESCNc1nc(Cl)nc2c1ncn2CCC(C(=O)OC)C(=O)OC
InChIInChI=1S/C13H16ClN5O4/c1-15-9-8-10(18-13(14)17-9)19(6-16-8)5-4-7(11(20)22-2)12(21)23-3/h6-7H,4-5H2,1-3H3,(H,15,17,18)
InChIKeyPQGXRUIWFYBLPP-UHFFFAOYSA-N
XLogP0.87
TPSA108.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.76
LogP ≤ 50.87
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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Related Compounds

9-butyl-2-chloro-N-methylpurin-6-amine
CID 142222305
diazanium;[2-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-3-ethoxycarbonyloxypropyl] phosphate
CID 10972542
3-[[2-chloro-6-(methylamino)purin-9-yl]methyl]benzoic acid
CID 171621037
2-chloro-9-[(2-chlorophenyl)methyl]-N-methylpurin-6-amine
CID 54051665
9-[3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]propyl]-2-chloro-N-methylpurin-6-amine
CID 11733801
2-[6-(methylamino)-2-methylsulfanylpurin-9-yl]ethyl 2,2-dimethylpropanoate
CID 44601098
[2-[bis(phenylmethoxy)phosphoryloxymethyl]-3-[2-chloro-6-(methylamino)purin-9-yl]propyl] acetate
CID 11813841
2-chloro-9-(17-methoxy-17-oxoheptadecyl)-6-[2-(sulfinoamino)ethylamino]purine
CID 175185856
ethyl 7-(2,6-dichloropurin-9-yl)heptanoate
CID 118366979
2-chloro-9-[(4-chloro-3-fluorophenyl)methyl]-N-methylpurin-6-amine
CID 171621164
[2-[bis(phenylmethoxy)phosphoryloxymethyl]-3-[2-chloro-6-(methylamino)purin-9-yl]propyl] 2,2-dimethylpropanoate
CID 10941123
[4-[6-[[3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoyl]amino]-2-chloropurin-9-yl]-2-methoxybutyl] 2-methylpropanoate
CID 166754367

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[2-[2-chloro-6-(methylamino)purin-9-yl]ethyl]propanedioate?
The IUPAC name of dimethyl 2-[2-[2-chloro-6-(methylamino)purin-9-yl]ethyl]propanedioate (CID 10641015) is dimethyl 2-[2-[2-chloro-6-(methylamino)purin-9-yl]ethyl]propanedioate.
What is the SMILES notation for dimethyl 2-[2-[2-chloro-6-(methylamino)purin-9-yl]ethyl]propanedioate?
The canonical SMILES for dimethyl 2-[2-[2-chloro-6-(methylamino)purin-9-yl]ethyl]propanedioate is CNc1nc(Cl)nc2c1ncn2CCC(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[2-[2-chloro-6-(methylamino)purin-9-yl]ethyl]propanedioate?
The InChIKey is PQGXRUIWFYBLPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN5O4/c1-15-9-8-10(18-13(14)17-9)19(6-16-8)5-4-7(11(20)22-2)12(21)23-3/h6-7H,4-5H2,1-3H3,(H,15,17,18).
What are the key properties of dimethyl 2-[2-[2-chloro-6-(methylamino)purin-9-yl]ethyl]propanedioate?
dimethyl 2-[2-[2-chloro-6-(methylamino)purin-9-yl]ethyl]propanedioate has a molecular weight of 341.76 g/mol, XLogP of 0.87, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[2-[2-chloro-6-(methylamino)purin-9-yl]ethyl]propanedioate is sourced from PubChem (CID 10641015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).