2-[[4-[(6-amino-2-ethoxy-8-oxo-7H-purin-9-yl)methyl]-3-methoxyphenyl]methyl-(carboxymethyl)amino]acetic acid

C20H24N6O7 — CID 170741751

IUPAC2-[[4-[(6-amino-2-ethoxy-8-oxo-7H-purin-9-yl)methyl]-3-methoxyphenyl]methyl-(carboxymethyl)amino]acetic acid
SMILESCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CN(CC(=O)O)CC(=O)O)cc3OC)c2n1
InChIInChI=1S/C20H24N6O7/c1-3-33-19-23-17(21)16-18(24-19)26(20(31)22-16)8-12-5-4-11(6-13(12)32-2)7-25(9-14(27)28)10-15(29)30/h4-6H,3,7-10H2,1-2H3,(H,22,31)(H,27,28)(H,29,30)(H2,21,23,24)
InChIKeySPKFYRWTWAUKLG-UHFFFAOYSA-N
MW460.45 g/mol
LogP0.13
Rot. Bonds11

About 2-[[4-[(6-amino-2-ethoxy-8-oxo-7H-purin-9-yl)methyl]-3-methoxyphenyl]methyl-(carboxymethyl)amino]acetic acid

2-[[4-[(6-amino-2-ethoxy-8-oxo-7H-purin-9-yl)methyl]-3-methoxyphenyl]methyl-(carboxymethyl)amino]acetic acid (PubChem CID 170741751) has the molecular formula C20H24N6O7 and a molecular weight of 460.45 g/mol. Its IUPAC name is 2-[[4-[(6-amino-2-ethoxy-8-oxo-7H-purin-9-yl)methyl]-3-methoxyphenyl]methyl-(carboxymethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[4-[(6-amino-2-ethoxy-8-oxo-7H-purin-9-yl)methyl]-3-methoxyphenyl]methyl-(carboxymethyl)amino]acetic acid
PubChem CID170741751
Molecular FormulaC20H24N6O7
Molecular Weight460.45 g/mol
Exact Mass460.17
IUPAC Name2-[[4-[(6-amino-2-ethoxy-8-oxo-7H-purin-9-yl)methyl]-3-methoxyphenyl]methyl-(carboxymethyl)amino]acetic acid
SMILESCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CN(CC(=O)O)CC(=O)O)cc3OC)c2n1
InChIInChI=1S/C20H24N6O7/c1-3-33-19-23-17(21)16-18(24-19)26(20(31)22-16)8-12-5-4-11(6-13(12)32-2)7-25(9-14(27)28)10-15(29)30/h4-6H,3,7-10H2,1-2H3,(H,22,31)(H,27,28)(H,29,30)(H2,21,23,24)
InChIKeySPKFYRWTWAUKLG-UHFFFAOYSA-N
XLogP0.13
TPSA185.89 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.45
LogP ≤ 50.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(6-amino-2-ethoxy-8-oxo-7H-purin-9-yl)methyl]-3-methoxyphenyl]methyl-(carboxymethyl)amino]acetic acid?
The IUPAC name of 2-[[4-[(6-amino-2-ethoxy-8-oxo-7H-purin-9-yl)methyl]-3-methoxyphenyl]methyl-(carboxymethyl)amino]acetic acid (CID 170741751) is 2-[[4-[(6-amino-2-ethoxy-8-oxo-7H-purin-9-yl)methyl]-3-methoxyphenyl]methyl-(carboxymethyl)amino]acetic acid.
What is the SMILES notation for 2-[[4-[(6-amino-2-ethoxy-8-oxo-7H-purin-9-yl)methyl]-3-methoxyphenyl]methyl-(carboxymethyl)amino]acetic acid?
The canonical SMILES for 2-[[4-[(6-amino-2-ethoxy-8-oxo-7H-purin-9-yl)methyl]-3-methoxyphenyl]methyl-(carboxymethyl)amino]acetic acid is CCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CN(CC(=O)O)CC(=O)O)cc3OC)c2n1.
What is the InChIKey of 2-[[4-[(6-amino-2-ethoxy-8-oxo-7H-purin-9-yl)methyl]-3-methoxyphenyl]methyl-(carboxymethyl)amino]acetic acid?
The InChIKey is SPKFYRWTWAUKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O7/c1-3-33-19-23-17(21)16-18(24-19)26(20(31)22-16)8-12-5-4-11(6-13(12)32-2)7-25(9-14(27)28)10-15(29)30/h4-6H,3,7-10H2,1-2H3,(H,22,31)(H,27,28)(H,29,30)(H2,21,23,24).
What are the key properties of 2-[[4-[(6-amino-2-ethoxy-8-oxo-7H-purin-9-yl)methyl]-3-methoxyphenyl]methyl-(carboxymethyl)amino]acetic acid?
2-[[4-[(6-amino-2-ethoxy-8-oxo-7H-purin-9-yl)methyl]-3-methoxyphenyl]methyl-(carboxymethyl)amino]acetic acid has a molecular weight of 460.45 g/mol, XLogP of 0.13, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(6-amino-2-ethoxy-8-oxo-7H-purin-9-yl)methyl]-3-methoxyphenyl]methyl-(carboxymethyl)amino]acetic acid is sourced from PubChem (CID 170741751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).