2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-[(3-chloro-4-methoxyphenyl)methoxy]phosphinic acid

C17H21ClN5O6P — CID 118975237

IUPAC2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-[(3-chloro-4-methoxyphenyl)methoxy]phosphinic acid
SMILESCOc1ccc(COP(=O)(O)COCCn2cnc3c(OC)nc(N)nc32)cc1Cl
InChIInChI=1S/C17H21ClN5O6P/c1-26-13-4-3-11(7-12(13)18)8-29-30(24,25)10-28-6-5-23-9-20-14-15(23)21-17(19)22-16(14)27-2/h3-4,7,9H,5-6,8,10H2,1-2H3,(H,24,25)(H2,19,21,22)
InChIKeyWUMHWOUIUKMVNC-UHFFFAOYSA-N
MW457.81 g/mol
LogP2.46
Rot. Bonds10

About 2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-[(3-chloro-4-methoxyphenyl)methoxy]phosphinic acid

2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-[(3-chloro-4-methoxyphenyl)methoxy]phosphinic acid (PubChem CID 118975237) has the molecular formula C17H21ClN5O6P and a molecular weight of 457.81 g/mol. Its IUPAC name is 2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-[(3-chloro-4-methoxyphenyl)methoxy]phosphinic acid.

Molecular Properties

Compound Name2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-[(3-chloro-4-methoxyphenyl)methoxy]phosphinic acid
PubChem CID118975237
Molecular FormulaC17H21ClN5O6P
Molecular Weight457.81 g/mol
Exact Mass457.09
IUPAC Name2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-[(3-chloro-4-methoxyphenyl)methoxy]phosphinic acid
SMILESCOc1ccc(COP(=O)(O)COCCn2cnc3c(OC)nc(N)nc32)cc1Cl
InChIInChI=1S/C17H21ClN5O6P/c1-26-13-4-3-11(7-12(13)18)8-29-30(24,25)10-28-6-5-23-9-20-14-15(23)21-17(19)22-16(14)27-2/h3-4,7,9H,5-6,8,10H2,1-2H3,(H,24,25)(H2,19,21,22)
InChIKeyWUMHWOUIUKMVNC-UHFFFAOYSA-N
XLogP2.46
TPSA143.84 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.81
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-[(3-chloro-4-methoxyphenyl)methoxy]phosphinic acid?
The IUPAC name of 2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-[(3-chloro-4-methoxyphenyl)methoxy]phosphinic acid (CID 118975237) is 2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-[(3-chloro-4-methoxyphenyl)methoxy]phosphinic acid.
What is the SMILES notation for 2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-[(3-chloro-4-methoxyphenyl)methoxy]phosphinic acid?
The canonical SMILES for 2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-[(3-chloro-4-methoxyphenyl)methoxy]phosphinic acid is COc1ccc(COP(=O)(O)COCCn2cnc3c(OC)nc(N)nc32)cc1Cl.
What is the InChIKey of 2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-[(3-chloro-4-methoxyphenyl)methoxy]phosphinic acid?
The InChIKey is WUMHWOUIUKMVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN5O6P/c1-26-13-4-3-11(7-12(13)18)8-29-30(24,25)10-28-6-5-23-9-20-14-15(23)21-17(19)22-16(14)27-2/h3-4,7,9H,5-6,8,10H2,1-2H3,(H,24,25)(H2,19,21,22).
What are the key properties of 2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-[(3-chloro-4-methoxyphenyl)methoxy]phosphinic acid?
2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-[(3-chloro-4-methoxyphenyl)methoxy]phosphinic acid has a molecular weight of 457.81 g/mol, XLogP of 2.46, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-[(3-chloro-4-methoxyphenyl)methoxy]phosphinic acid is sourced from PubChem (CID 118975237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).