2-[3-[2-amino-1-[4-[1-[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]ethyl]piperidin-1-yl]-2-oxoethyl]phenyl]acetic acid

C25H33N7O6 — CID 69106086

IUPAC2-[3-[2-amino-1-[4-[1-[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]ethyl]piperidin-1-yl]-2-oxoethyl]phenyl]acetic acid
SMILESCOCCOc1nc(N)c2[nH]c(=O)n(C(C)C3CCN(C(C(N)=O)c4cccc(CC(=O)O)c4)CC3)c2n1
InChIInChI=1S/C25H33N7O6/c1-14(32-23-19(28-25(32)36)21(26)29-24(30-23)38-11-10-37-2)16-6-8-31(9-7-16)20(22(27)35)17-5-3-4-15(12-17)13-18(33)34/h3-5,12,14,16,20H,6-11,13H2,1-2H3,(H2,27,35)(H,28,36)(H,33,34)(H2,26,29,30)
InChIKeyZEBVTNIDVAJPSN-UHFFFAOYSA-N
MW527.58 g/mol
LogP0.85
Rot. Bonds11

About 2-[3-[2-amino-1-[4-[1-[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]ethyl]piperidin-1-yl]-2-oxoethyl]phenyl]acetic acid

2-[3-[2-amino-1-[4-[1-[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]ethyl]piperidin-1-yl]-2-oxoethyl]phenyl]acetic acid (PubChem CID 69106086) has the molecular formula C25H33N7O6 and a molecular weight of 527.58 g/mol. Its IUPAC name is 2-[3-[2-amino-1-[4-[1-[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]ethyl]piperidin-1-yl]-2-oxoethyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-amino-1-[4-[1-[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]ethyl]piperidin-1-yl]-2-oxoethyl]phenyl]acetic acid
PubChem CID69106086
Molecular FormulaC25H33N7O6
Molecular Weight527.58 g/mol
Exact Mass527.25
IUPAC Name2-[3-[2-amino-1-[4-[1-[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]ethyl]piperidin-1-yl]-2-oxoethyl]phenyl]acetic acid
SMILESCOCCOc1nc(N)c2[nH]c(=O)n(C(C)C3CCN(C(C(N)=O)c4cccc(CC(=O)O)c4)CC3)c2n1
InChIInChI=1S/C25H33N7O6/c1-14(32-23-19(28-25(32)36)21(26)29-24(30-23)38-11-10-37-2)16-6-8-31(9-7-16)20(22(27)35)17-5-3-4-15(12-17)13-18(33)34/h3-5,12,14,16,20H,6-11,13H2,1-2H3,(H2,27,35)(H,28,36)(H,33,34)(H2,26,29,30)
InChIKeyZEBVTNIDVAJPSN-UHFFFAOYSA-N
XLogP0.85
TPSA191.68 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.58
LogP ≤ 50.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-amino-1-[4-[1-[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]ethyl]piperidin-1-yl]-2-oxoethyl]phenyl]acetic acid?
The IUPAC name of 2-[3-[2-amino-1-[4-[1-[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]ethyl]piperidin-1-yl]-2-oxoethyl]phenyl]acetic acid (CID 69106086) is 2-[3-[2-amino-1-[4-[1-[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]ethyl]piperidin-1-yl]-2-oxoethyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[2-amino-1-[4-[1-[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]ethyl]piperidin-1-yl]-2-oxoethyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[2-amino-1-[4-[1-[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]ethyl]piperidin-1-yl]-2-oxoethyl]phenyl]acetic acid is COCCOc1nc(N)c2[nH]c(=O)n(C(C)C3CCN(C(C(N)=O)c4cccc(CC(=O)O)c4)CC3)c2n1.
What is the InChIKey of 2-[3-[2-amino-1-[4-[1-[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]ethyl]piperidin-1-yl]-2-oxoethyl]phenyl]acetic acid?
The InChIKey is ZEBVTNIDVAJPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N7O6/c1-14(32-23-19(28-25(32)36)21(26)29-24(30-23)38-11-10-37-2)16-6-8-31(9-7-16)20(22(27)35)17-5-3-4-15(12-17)13-18(33)34/h3-5,12,14,16,20H,6-11,13H2,1-2H3,(H2,27,35)(H,28,36)(H,33,34)(H2,26,29,30).
What are the key properties of 2-[3-[2-amino-1-[4-[1-[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]ethyl]piperidin-1-yl]-2-oxoethyl]phenyl]acetic acid?
2-[3-[2-amino-1-[4-[1-[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]ethyl]piperidin-1-yl]-2-oxoethyl]phenyl]acetic acid has a molecular weight of 527.58 g/mol, XLogP of 0.85, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-amino-1-[4-[1-[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]ethyl]piperidin-1-yl]-2-oxoethyl]phenyl]acetic acid is sourced from PubChem (CID 69106086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).