2-amino-5-[2-[(6-aminopurin-9-yl)methyl]-3,5-dichlorophenoxy]pentanoic acid

C17H18Cl2N6O3 — CID 175291408

IUPAC2-amino-5-[2-[(6-aminopurin-9-yl)methyl]-3,5-dichlorophenoxy]pentanoic acid
SMILESNc1ncnc2c1ncn2Cc1c(Cl)cc(Cl)cc1OCCCC(N)C(=O)O
InChIInChI=1S/C17H18Cl2N6O3/c18-9-4-11(19)10(13(5-9)28-3-1-2-12(20)17(26)27)6-25-8-24-14-15(21)22-7-23-16(14)25/h4-5,7-8,12H,1-3,6,20H2,(H,26,27)(H2,21,22,23)
InChIKeyRMYZUUSDSJMIPB-UHFFFAOYSA-N
MW425.28 g/mol
LogP2.33
Rot. Bonds8

About 2-amino-5-[2-[(6-aminopurin-9-yl)methyl]-3,5-dichlorophenoxy]pentanoic acid

2-amino-5-[2-[(6-aminopurin-9-yl)methyl]-3,5-dichlorophenoxy]pentanoic acid (PubChem CID 175291408) has the molecular formula C17H18Cl2N6O3 and a molecular weight of 425.28 g/mol. Its IUPAC name is 2-amino-5-[2-[(6-aminopurin-9-yl)methyl]-3,5-dichlorophenoxy]pentanoic acid.

Molecular Properties

Compound Name2-amino-5-[2-[(6-aminopurin-9-yl)methyl]-3,5-dichlorophenoxy]pentanoic acid
PubChem CID175291408
Molecular FormulaC17H18Cl2N6O3
Molecular Weight425.28 g/mol
Exact Mass424.08
IUPAC Name2-amino-5-[2-[(6-aminopurin-9-yl)methyl]-3,5-dichlorophenoxy]pentanoic acid
SMILESNc1ncnc2c1ncn2Cc1c(Cl)cc(Cl)cc1OCCCC(N)C(=O)O
InChIInChI=1S/C17H18Cl2N6O3/c18-9-4-11(19)10(13(5-9)28-3-1-2-12(20)17(26)27)6-25-8-24-14-15(21)22-7-23-16(14)25/h4-5,7-8,12H,1-3,6,20H2,(H,26,27)(H2,21,22,23)
InChIKeyRMYZUUSDSJMIPB-UHFFFAOYSA-N
XLogP2.33
TPSA142.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.28
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-5-[2-[(6-aminopurin-9-yl)methyl]-3,4-dichlorophenoxy]pentanoic acid
CID 164575180
(2S)-2-amino-5-(6-aminopurin-9-yl)pentanoic acid
CID 15518562
(2R)-2-amino-3-[2-[(6-aminopurin-9-yl)methoxy]ethylsulfanyl]propanoic acid
CID 102020867
2-[2-(6-aminopurin-9-yl)ethoxy]-2-diethylphosphanylacetic acid
CID 141002966
4-[(6-aminopurin-9-yl)methyl]-3-chlorobenzamide
CID 102669744
bis((2S)-2-amino-6-[(9-benzylpurin-6-yl)amino]hexanoic acid);copper
CID 10462883
1-(6-aminopurin-9-yl)propan-2-one
CID 14258026
(6-aminopurin-9-yl) (2S)-2,6-diaminohexanoate
CID 174798774
9-[(2-chloro-6-fluorophenyl)methyl]purin-6-(15N)amine
CID 172677263
2-acetyloxy-4-(6-aminopurin-9-yl)butanoic acid
CID 163729575
1-[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]ethanone
CID 129244342
9-(2-chloroethoxymethyl)purin-6-amine
CID 10013983

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[2-[(6-aminopurin-9-yl)methyl]-3,5-dichlorophenoxy]pentanoic acid?
The IUPAC name of 2-amino-5-[2-[(6-aminopurin-9-yl)methyl]-3,5-dichlorophenoxy]pentanoic acid (CID 175291408) is 2-amino-5-[2-[(6-aminopurin-9-yl)methyl]-3,5-dichlorophenoxy]pentanoic acid.
What is the SMILES notation for 2-amino-5-[2-[(6-aminopurin-9-yl)methyl]-3,5-dichlorophenoxy]pentanoic acid?
The canonical SMILES for 2-amino-5-[2-[(6-aminopurin-9-yl)methyl]-3,5-dichlorophenoxy]pentanoic acid is Nc1ncnc2c1ncn2Cc1c(Cl)cc(Cl)cc1OCCCC(N)C(=O)O.
What is the InChIKey of 2-amino-5-[2-[(6-aminopurin-9-yl)methyl]-3,5-dichlorophenoxy]pentanoic acid?
The InChIKey is RMYZUUSDSJMIPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2N6O3/c18-9-4-11(19)10(13(5-9)28-3-1-2-12(20)17(26)27)6-25-8-24-14-15(21)22-7-23-16(14)25/h4-5,7-8,12H,1-3,6,20H2,(H,26,27)(H2,21,22,23).
What are the key properties of 2-amino-5-[2-[(6-aminopurin-9-yl)methyl]-3,5-dichlorophenoxy]pentanoic acid?
2-amino-5-[2-[(6-aminopurin-9-yl)methyl]-3,5-dichlorophenoxy]pentanoic acid has a molecular weight of 425.28 g/mol, XLogP of 2.33, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[2-[(6-aminopurin-9-yl)methyl]-3,5-dichlorophenoxy]pentanoic acid is sourced from PubChem (CID 175291408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).