[(3S)-3-[(6-chloropurin-9-yl)methoxy]-5-phenylmethoxypentyl] 2,2-dimethylpropanoate

C23H29ClN4O4 — CID 22214968

IUPAC[(3S)-3-[(6-chloropurin-9-yl)methoxy]-5-phenylmethoxypentyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC[C@H](CCOCc1ccccc1)OCn1cnc2c(Cl)ncnc21
InChIInChI=1S/C23H29ClN4O4/c1-23(2,3)22(29)31-12-10-18(9-11-30-13-17-7-5-4-6-8-17)32-16-28-15-27-19-20(24)25-14-26-21(19)28/h4-8,14-15,18H,9-13,16H2,1-3H3/t18-/m0/s1
InChIKeyRIYPOPBVTNCLMB-SFHVURJKSA-N
MW460.96 g/mol
LogP4.41
Rot. Bonds11

About [(3S)-3-[(6-chloropurin-9-yl)methoxy]-5-phenylmethoxypentyl] 2,2-dimethylpropanoate

[(3S)-3-[(6-chloropurin-9-yl)methoxy]-5-phenylmethoxypentyl] 2,2-dimethylpropanoate (PubChem CID 22214968) has the molecular formula C23H29ClN4O4 and a molecular weight of 460.96 g/mol. Its IUPAC name is [(3S)-3-[(6-chloropurin-9-yl)methoxy]-5-phenylmethoxypentyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(3S)-3-[(6-chloropurin-9-yl)methoxy]-5-phenylmethoxypentyl] 2,2-dimethylpropanoate
PubChem CID22214968
Molecular FormulaC23H29ClN4O4
Molecular Weight460.96 g/mol
Exact Mass460.19
IUPAC Name[(3S)-3-[(6-chloropurin-9-yl)methoxy]-5-phenylmethoxypentyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC[C@H](CCOCc1ccccc1)OCn1cnc2c(Cl)ncnc21
InChIInChI=1S/C23H29ClN4O4/c1-23(2,3)22(29)31-12-10-18(9-11-30-13-17-7-5-4-6-8-17)32-16-28-15-27-19-20(24)25-14-26-21(19)28/h4-8,14-15,18H,9-13,16H2,1-3H3/t18-/m0/s1
InChIKeyRIYPOPBVTNCLMB-SFHVURJKSA-N
XLogP4.41
TPSA88.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.96
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(9-benzylpurin-6-yl)methyl 2,2-dimethylpropanoate
CID 101351358
9-[1,3-bis(phenylmethoxy)propoxymethyl]purin-6-amine
CID 68910617
4-phenylmethoxybutyl 2,2-dimethylpropanoate
CID 56837525
[(3S)-3-(2-hydroxypropan-2-yloxy)-5-[(4-methoxyphenyl)methoxy]pentyl] 2,2-dimethylpropanoate
CID 126636545
methyl (2S)-3-(6-chloropurin-9-yl)-2-(tritylamino)propanoate
CID 46702969
3-[2-[9-(phenylmethoxymethyl)purin-6-yl]phenyl]benzamide
CID 122531255
6-chloro-9-[(2S,3S)-2-(2-phenylmethoxyethyl)oxolan-3-yl]purine
CID 100985058
methyl 3-(9-benzylpurin-6-yl)-2-methylpropanoate
CID 11197660
2-[(6-chloropurin-9-yl)methylsulfanyl]ethyl acetate
CID 12899590
[2-(6-aminopurin-9-yl)ethoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 22027841
3-phenyl-2-[9-(phenylmethoxymethyl)purin-6-yl]benzamide
CID 122531253
tert-butyl N-[2-(9-benzylpurin-6-yl)phenyl]carbamate
CID 134847294

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[(6-chloropurin-9-yl)methoxy]-5-phenylmethoxypentyl] 2,2-dimethylpropanoate?
The IUPAC name of [(3S)-3-[(6-chloropurin-9-yl)methoxy]-5-phenylmethoxypentyl] 2,2-dimethylpropanoate (CID 22214968) is [(3S)-3-[(6-chloropurin-9-yl)methoxy]-5-phenylmethoxypentyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(3S)-3-[(6-chloropurin-9-yl)methoxy]-5-phenylmethoxypentyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(3S)-3-[(6-chloropurin-9-yl)methoxy]-5-phenylmethoxypentyl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCC[C@H](CCOCc1ccccc1)OCn1cnc2c(Cl)ncnc21.
What is the InChIKey of [(3S)-3-[(6-chloropurin-9-yl)methoxy]-5-phenylmethoxypentyl] 2,2-dimethylpropanoate?
The InChIKey is RIYPOPBVTNCLMB-SFHVURJKSA-N. The full InChI is InChI=1S/C23H29ClN4O4/c1-23(2,3)22(29)31-12-10-18(9-11-30-13-17-7-5-4-6-8-17)32-16-28-15-27-19-20(24)25-14-26-21(19)28/h4-8,14-15,18H,9-13,16H2,1-3H3/t18-/m0/s1.
What are the key properties of [(3S)-3-[(6-chloropurin-9-yl)methoxy]-5-phenylmethoxypentyl] 2,2-dimethylpropanoate?
[(3S)-3-[(6-chloropurin-9-yl)methoxy]-5-phenylmethoxypentyl] 2,2-dimethylpropanoate has a molecular weight of 460.96 g/mol, XLogP of 4.41, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[(6-chloropurin-9-yl)methoxy]-5-phenylmethoxypentyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 22214968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).