(2R)-2-amino-5-[2-[(6-aminopurin-9-yl)methyl]-3,4-dichlorophenoxy]pentanoic acid

C17H18Cl2N6O3 — CID 164575180

IUPAC(2R)-2-amino-5-[2-[(6-aminopurin-9-yl)methyl]-3,4-dichlorophenoxy]pentanoic acid
SMILESNc1ncnc2c1ncn2Cc1c(OCCC[C@@H](N)C(=O)O)ccc(Cl)c1Cl
InChIInChI=1S/C17H18Cl2N6O3/c18-10-3-4-12(28-5-1-2-11(20)17(26)27)9(13(10)19)6-25-8-24-14-15(21)22-7-23-16(14)25/h3-4,7-8,11H,1-2,5-6,20H2,(H,26,27)(H2,21,22,23)/t11-/m1/s1
InChIKeyYMZUBZAHPKLBCT-LLVKDONJSA-N
MW425.28 g/mol
LogP2.33
Rot. Bonds8

About (2R)-2-amino-5-[2-[(6-aminopurin-9-yl)methyl]-3,4-dichlorophenoxy]pentanoic acid

(2R)-2-amino-5-[2-[(6-aminopurin-9-yl)methyl]-3,4-dichlorophenoxy]pentanoic acid (PubChem CID 164575180) has the molecular formula C17H18Cl2N6O3 and a molecular weight of 425.28 g/mol. Its IUPAC name is (2R)-2-amino-5-[2-[(6-aminopurin-9-yl)methyl]-3,4-dichlorophenoxy]pentanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-5-[2-[(6-aminopurin-9-yl)methyl]-3,4-dichlorophenoxy]pentanoic acid
PubChem CID164575180
Molecular FormulaC17H18Cl2N6O3
Molecular Weight425.28 g/mol
Exact Mass424.08
IUPAC Name(2R)-2-amino-5-[2-[(6-aminopurin-9-yl)methyl]-3,4-dichlorophenoxy]pentanoic acid
SMILESNc1ncnc2c1ncn2Cc1c(OCCC[C@@H](N)C(=O)O)ccc(Cl)c1Cl
InChIInChI=1S/C17H18Cl2N6O3/c18-10-3-4-12(28-5-1-2-11(20)17(26)27)9(13(10)19)6-25-8-24-14-15(21)22-7-23-16(14)25/h3-4,7-8,11H,1-2,5-6,20H2,(H,26,27)(H2,21,22,23)/t11-/m1/s1
InChIKeyYMZUBZAHPKLBCT-LLVKDONJSA-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

2-amino-5-[2-[(6-aminopurin-9-yl)methyl]-3,5-dichlorophenoxy]pentanoic acid
CID 175291408
(2S)-2-amino-5-(6-aminopurin-9-yl)pentanoic acid
CID 15518562
(2R)-5-[4-[2-[(6-aminopurin-9-yl)methyl]-3,4-dichlorophenoxy]butyl]-2-methyl-2H-1,3,4-thiadiazol-3-amine
CID 175291380
tert-butyl N-[1-(2-acetylhydrazinyl)-5-[2-[(6-carbamoyloxypurin-9-yl)methyl]-3,4-dichlorophenoxy]-1-oxopentan-2-yl]carbamate
CID 175291439
tert-butyl N-[9-[[2,3-dichloro-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 166874037
bis((2S)-2-amino-6-[(9-benzylpurin-6-yl)amino]hexanoic acid);copper
CID 10462883
(2R)-2-amino-3-[2-[(6-aminopurin-9-yl)methoxy]ethylsulfanyl]propanoic acid
CID 102020867
9-[(2-chloro-6-fluorophenyl)methyl]purin-6-(15N)amine
CID 172677263
tert-butyl N-[9-[[2,3-dichloro-6-[4-(1H-1,2,4-triazol-5-yl)butoxy]phenyl]methyl]purin-6-yl]carbamate
CID 166874038
4-[(6-aminopurin-9-yl)methyl]-3-chlorobenzamide
CID 102669744
1-(6-aminopurin-9-yl)propan-2-one
CID 14258026
2-acetyloxy-4-(6-aminopurin-9-yl)butanoic acid
CID 163729575

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-5-[2-[(6-aminopurin-9-yl)methyl]-3,4-dichlorophenoxy]pentanoic acid?
The IUPAC name of (2R)-2-amino-5-[2-[(6-aminopurin-9-yl)methyl]-3,4-dichlorophenoxy]pentanoic acid (CID 164575180) is (2R)-2-amino-5-[2-[(6-aminopurin-9-yl)methyl]-3,4-dichlorophenoxy]pentanoic acid.
What is the SMILES notation for (2R)-2-amino-5-[2-[(6-aminopurin-9-yl)methyl]-3,4-dichlorophenoxy]pentanoic acid?
The canonical SMILES for (2R)-2-amino-5-[2-[(6-aminopurin-9-yl)methyl]-3,4-dichlorophenoxy]pentanoic acid is Nc1ncnc2c1ncn2Cc1c(OCCC[C@@H](N)C(=O)O)ccc(Cl)c1Cl.
What is the InChIKey of (2R)-2-amino-5-[2-[(6-aminopurin-9-yl)methyl]-3,4-dichlorophenoxy]pentanoic acid?
The InChIKey is YMZUBZAHPKLBCT-LLVKDONJSA-N. The full InChI is InChI=1S/C17H18Cl2N6O3/c18-10-3-4-12(28-5-1-2-11(20)17(26)27)9(13(10)19)6-25-8-24-14-15(21)22-7-23-16(14)25/h3-4,7-8,11H,1-2,5-6,20H2,(H,26,27)(H2,21,22,23)/t11-/m1/s1.
What are the key properties of (2R)-2-amino-5-[2-[(6-aminopurin-9-yl)methyl]-3,4-dichlorophenoxy]pentanoic acid?
(2R)-2-amino-5-[2-[(6-aminopurin-9-yl)methyl]-3,4-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 (2R)-2-amino-5-[2-[(6-aminopurin-9-yl)methyl]-3,4-dichlorophenoxy]pentanoic acid is sourced from PubChem (CID 164575180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).