4-(2-amino-6-chloropurin-9-yl)-7-ethoxy-6-ethoxycarbonyl-7-oxoheptanoic acid

C17H22ClN5O6 — CID 174540561

IUPAC4-(2-amino-6-chloropurin-9-yl)-7-ethoxy-6-ethoxycarbonyl-7-oxoheptanoic acid
SMILESCCOC(=O)C(CC(CCC(=O)O)n1cnc2c(Cl)nc(N)nc21)C(=O)OCC
InChIInChI=1S/C17H22ClN5O6/c1-3-28-15(26)10(16(27)29-4-2)7-9(5-6-11(24)25)23-8-20-12-13(18)21-17(19)22-14(12)23/h8-10H,3-7H2,1-2H3,(H,24,25)(H2,19,21,22)
InChIKeyLQCZBROFLXCLSH-UHFFFAOYSA-N
MW427.85 g/mol
LogP1.60
Rot. Bonds10

About 4-(2-amino-6-chloropurin-9-yl)-7-ethoxy-6-ethoxycarbonyl-7-oxoheptanoic acid

4-(2-amino-6-chloropurin-9-yl)-7-ethoxy-6-ethoxycarbonyl-7-oxoheptanoic acid (PubChem CID 174540561) has the molecular formula C17H22ClN5O6 and a molecular weight of 427.85 g/mol. Its IUPAC name is 4-(2-amino-6-chloropurin-9-yl)-7-ethoxy-6-ethoxycarbonyl-7-oxoheptanoic acid.

Molecular Properties

Compound Name4-(2-amino-6-chloropurin-9-yl)-7-ethoxy-6-ethoxycarbonyl-7-oxoheptanoic acid
PubChem CID174540561
Molecular FormulaC17H22ClN5O6
Molecular Weight427.85 g/mol
Exact Mass427.13
IUPAC Name4-(2-amino-6-chloropurin-9-yl)-7-ethoxy-6-ethoxycarbonyl-7-oxoheptanoic acid
SMILESCCOC(=O)C(CC(CCC(=O)O)n1cnc2c(Cl)nc(N)nc21)C(=O)OCC
InChIInChI=1S/C17H22ClN5O6/c1-3-28-15(26)10(16(27)29-4-2)7-9(5-6-11(24)25)23-8-20-12-13(18)21-17(19)22-14(12)23/h8-10H,3-7H2,1-2H3,(H,24,25)(H2,19,21,22)
InChIKeyLQCZBROFLXCLSH-UHFFFAOYSA-N
XLogP1.60
TPSA159.52 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.85
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-9-pentylpurin-2-amine
CID 139201177
6-chloro-9-(1-phenyl-2-prop-2-enoxyethyl)purin-2-amine
CID 86218752
ethyl 2-[(2S,5R)-5-(2-amino-6-chloropurin-9-yl)-2,5-dihydrofuran-2-yl]-2-nitroacetate
CID 135048576
cis-ethyl (1R,4R)-4-(2-amino-6-chloropurin-9-yl)-2,2-diethoxycyclobutane-1-carboxylate
CID 10548027
[(2R)-2-[1-(2-amino-6-chloropurin-9-yl)ethoxy]-3,4-dibenzoyloxypentyl] benzoate
CID 88893560
2-[2-(2-amino-6-chloropurin-9-yl)ethyl](114C)propane-1,3-diol
CID 10516417
(2-amino-6-chloropurin-9-yl)-(5-chloro-3,4-dimethyl-2-pyridinyl)methanone
CID 141225946
[(1R,4S)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]methyl methyl carbonate
CID 10914291
[(2S,3S,4R,5R)-4-acetyloxy-5-(2-amino-6-chloropurin-9-yl)-2-(propylsulfanylmethyl)oxolan-3-yl] acetate
CID 11037606
2-chloro-9-pentan-3-ylpurin-6-amine
CID 170238061
6-chloro-9-[(3,5-dimethyl-4-propoxy-2-pyridinyl)oxy]purin-2-amine
CID 142778742
ethyl 7-(2,6-dichloropurin-9-yl)heptanoate
CID 118366979

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-6-chloropurin-9-yl)-7-ethoxy-6-ethoxycarbonyl-7-oxoheptanoic acid?
The IUPAC name of 4-(2-amino-6-chloropurin-9-yl)-7-ethoxy-6-ethoxycarbonyl-7-oxoheptanoic acid (CID 174540561) is 4-(2-amino-6-chloropurin-9-yl)-7-ethoxy-6-ethoxycarbonyl-7-oxoheptanoic acid.
What is the SMILES notation for 4-(2-amino-6-chloropurin-9-yl)-7-ethoxy-6-ethoxycarbonyl-7-oxoheptanoic acid?
The canonical SMILES for 4-(2-amino-6-chloropurin-9-yl)-7-ethoxy-6-ethoxycarbonyl-7-oxoheptanoic acid is CCOC(=O)C(CC(CCC(=O)O)n1cnc2c(Cl)nc(N)nc21)C(=O)OCC.
What is the InChIKey of 4-(2-amino-6-chloropurin-9-yl)-7-ethoxy-6-ethoxycarbonyl-7-oxoheptanoic acid?
The InChIKey is LQCZBROFLXCLSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN5O6/c1-3-28-15(26)10(16(27)29-4-2)7-9(5-6-11(24)25)23-8-20-12-13(18)21-17(19)22-14(12)23/h8-10H,3-7H2,1-2H3,(H,24,25)(H2,19,21,22).
What are the key properties of 4-(2-amino-6-chloropurin-9-yl)-7-ethoxy-6-ethoxycarbonyl-7-oxoheptanoic acid?
4-(2-amino-6-chloropurin-9-yl)-7-ethoxy-6-ethoxycarbonyl-7-oxoheptanoic acid has a molecular weight of 427.85 g/mol, XLogP of 1.60, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-6-chloropurin-9-yl)-7-ethoxy-6-ethoxycarbonyl-7-oxoheptanoic acid is sourced from PubChem (CID 174540561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).