[2-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-3-(2,2-dimethylpropanoyloxy)propyl] 2,2-dimethylpropanoate

C20H30ClN5O4 — CID 10071919

IUPAC[2-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-3-(2,2-dimethylpropanoyloxy)propyl] 2,2-dimethylpropanoate
SMILESCNc1nc(Cl)nc2c1ncn2CC(COC(=O)C(C)(C)C)COC(=O)C(C)(C)C
InChIInChI=1S/C20H30ClN5O4/c1-19(2,3)16(27)29-9-12(10-30-17(28)20(4,5)6)8-26-11-23-13-14(22-7)24-18(21)25-15(13)26/h11-12H,8-10H2,1-7H3,(H,22,24,25)
InChIKeyNASABYJQIYJDID-UHFFFAOYSA-N
MW439.94 g/mol
LogP3.32
Rot. Bonds7

About [2-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-3-(2,2-dimethylpropanoyloxy)propyl] 2,2-dimethylpropanoate

[2-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-3-(2,2-dimethylpropanoyloxy)propyl] 2,2-dimethylpropanoate (PubChem CID 10071919) has the molecular formula C20H30ClN5O4 and a molecular weight of 439.94 g/mol. Its IUPAC name is [2-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-3-(2,2-dimethylpropanoyloxy)propyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-3-(2,2-dimethylpropanoyloxy)propyl] 2,2-dimethylpropanoate
PubChem CID10071919
Molecular FormulaC20H30ClN5O4
Molecular Weight439.94 g/mol
Exact Mass439.20
IUPAC Name[2-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-3-(2,2-dimethylpropanoyloxy)propyl] 2,2-dimethylpropanoate
SMILESCNc1nc(Cl)nc2c1ncn2CC(COC(=O)C(C)(C)C)COC(=O)C(C)(C)C
InChIInChI=1S/C20H30ClN5O4/c1-19(2,3)16(27)29-9-12(10-30-17(28)20(4,5)6)8-26-11-23-13-14(22-7)24-18(21)25-15(13)26/h11-12H,8-10H2,1-7H3,(H,22,24,25)
InChIKeyNASABYJQIYJDID-UHFFFAOYSA-N
XLogP3.32
TPSA108.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.94
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [2-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-3-(2,2-dimethylpropanoyloxy)propyl] 2,2-dimethylpropanoate?
The IUPAC name of [2-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-3-(2,2-dimethylpropanoyloxy)propyl] 2,2-dimethylpropanoate (CID 10071919) is [2-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-3-(2,2-dimethylpropanoyloxy)propyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [2-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-3-(2,2-dimethylpropanoyloxy)propyl] 2,2-dimethylpropanoate?
The canonical SMILES for [2-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-3-(2,2-dimethylpropanoyloxy)propyl] 2,2-dimethylpropanoate is CNc1nc(Cl)nc2c1ncn2CC(COC(=O)C(C)(C)C)COC(=O)C(C)(C)C.
What is the InChIKey of [2-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-3-(2,2-dimethylpropanoyloxy)propyl] 2,2-dimethylpropanoate?
The InChIKey is NASABYJQIYJDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30ClN5O4/c1-19(2,3)16(27)29-9-12(10-30-17(28)20(4,5)6)8-26-11-23-13-14(22-7)24-18(21)25-15(13)26/h11-12H,8-10H2,1-7H3,(H,22,24,25).
What are the key properties of [2-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-3-(2,2-dimethylpropanoyloxy)propyl] 2,2-dimethylpropanoate?
[2-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-3-(2,2-dimethylpropanoyloxy)propyl] 2,2-dimethylpropanoate has a molecular weight of 439.94 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-3-(2,2-dimethylpropanoyloxy)propyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 10071919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).