3-[2-(2-aminoethoxy)ethoxy]propanoic acid;4-[[6-amino-2-(3-hydroxypropoxy)-8-oxo-7H-purin-9-yl]methyl]benzoic acid;3-[2-[4-[4-[[6-amino-2-(3-hydroxypropoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-4-oxobutoxy]ethoxy]propanoic acid

C47H63N11O17 — CID 158337054

IUPAC3-[2-(2-aminoethoxy)ethoxy]propanoic acid;4-[[6-amino-2-(3-hydroxypropoxy)-8-oxo-7H-purin-9-yl]methyl]benzoic acid;3-[2-[4-[4-[[6-amino-2-(3-hydroxypropoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-4-oxobutoxy]ethoxy]propanoic acid
SMILESNCCOCCOCCC(=O)O.Nc1nc(OCCCO)nc2c1[nH]c(=O)n2Cc1ccc(C(=O)CCCOCCOCCC(=O)O)cc1.Nc1nc(OCCCO)nc2c1[nH]c(=O)n2Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C24H31N5O8.C16H17N5O5.C7H15NO4/c25-21-20-22(28-23(27-21)37-11-2-9-30)29(24(34)26-20)15-16-4-6-17(7-5-16)18(31)3-1-10-35-13-14-36-12-8-19(32)33;17-12-11-13(20-15(19-12)26-7-1-6-22)21(16(25)18-11)8-9-2-4-10(5-3-9)14(23)24;8-2-4-12-6-5-11-3-1-7(9)10/h4-7,30H,1-3,8-15H2,(H,26,34)(H,32,33)(H2,25,27,28);2-5,22H,1,6-8H2,(H,18,25)(H,23,24)(H2,17,19,20);1-6,8H2,(H,9,10)
InChIKeyGQSBQKGFDZEKES-UHFFFAOYSA-N
MW1054.08 g/mol
LogP0.64
Rot. Bonds32

About 3-[2-(2-aminoethoxy)ethoxy]propanoic acid;4-[[6-amino-2-(3-hydroxypropoxy)-8-oxo-7H-purin-9-yl]methyl]benzoic acid;3-[2-[4-[4-[[6-amino-2-(3-hydroxypropoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-4-oxobutoxy]ethoxy]propanoic acid

3-[2-(2-aminoethoxy)ethoxy]propanoic acid;4-[[6-amino-2-(3-hydroxypropoxy)-8-oxo-7H-purin-9-yl]methyl]benzoic acid;3-[2-[4-[4-[[6-amino-2-(3-hydroxypropoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-4-oxobutoxy]ethoxy]propanoic acid (PubChem CID 158337054) has the molecular formula C47H63N11O17 and a molecular weight of 1054.08 g/mol. Its IUPAC name is 3-[2-(2-aminoethoxy)ethoxy]propanoic acid;4-[[6-amino-2-(3-hydroxypropoxy)-8-oxo-7H-purin-9-yl]methyl]benzoic acid;3-[2-[4-[4-[[6-amino-2-(3-hydroxypropoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-4-oxobutoxy]ethoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-(2-aminoethoxy)ethoxy]propanoic acid;4-[[6-amino-2-(3-hydroxypropoxy)-8-oxo-7H-purin-9-yl]methyl]benzoic acid;3-[2-[4-[4-[[6-amino-2-(3-hydroxypropoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-4-oxobutoxy]ethoxy]propanoic acid
PubChem CID158337054
Molecular FormulaC47H63N11O17
Molecular Weight1054.08 g/mol
Exact Mass1053.44
IUPAC Name3-[2-(2-aminoethoxy)ethoxy]propanoic acid;4-[[6-amino-2-(3-hydroxypropoxy)-8-oxo-7H-purin-9-yl]methyl]benzoic acid;3-[2-[4-[4-[[6-amino-2-(3-hydroxypropoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-4-oxobutoxy]ethoxy]propanoic acid
SMILESNCCOCCOCCC(=O)O.Nc1nc(OCCCO)nc2c1[nH]c(=O)n2Cc1ccc(C(=O)CCCOCCOCCC(=O)O)cc1.Nc1nc(OCCCO)nc2c1[nH]c(=O)n2Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C24H31N5O8.C16H17N5O5.C7H15NO4/c25-21-20-22(28-23(27-21)37-11-2-9-30)29(24(34)26-20)15-16-4-6-17(7-5-16)18(31)3-1-10-35-13-14-36-12-8-19(32)33;17-12-11-13(20-15(19-12)26-7-1-6-22)21(16(25)18-11)8-9-2-4-10(5-3-9)14(23)24;8-2-4-12-6-5-11-3-1-7(9)10/h4-7,30H,1-3,8-15H2,(H,26,34)(H,32,33)(H2,25,27,28);2-5,22H,1,6-8H2,(H,18,25)(H,23,24)(H2,17,19,20);1-6,8H2,(H,9,10)
InChIKeyGQSBQKGFDZEKES-UHFFFAOYSA-N
XLogP0.64
TPSA430.01 Ų
H-Bond Donors10
H-Bond Acceptors23
Rotatable Bonds32
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001054.08
LogP ≤ 50.64
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze 3-[2-(2-aminoethoxy)ethoxy]propanoic acid;4-[[6-amino-2-(3-hydroxypropoxy)-8-oxo-7H-purin-9-yl]methyl]benzoic acid;3-[2-[4-[4-[[6-amino-2-(3-hydroxypropoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-4-oxobutoxy]ethoxy]propanoic acid with MolForge

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Related Compounds

4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-N-[2-(2-aminoethoxy)ethyl]benzamide
CID 163263432
2-[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)oxy]acetic acid
CID 59382538
6-amino-9-[[4-[[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl-methylamino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one
CID 155703439
(2,5-dihydroxypyrrol-1-yl) 4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]benzoate
CID 91573040
methyl 2-[3-[[6-amino-2-(3-hydroxypropoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetate
CID 11531154
6-amino-2-butoxy-9-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one
CID 25073642
6-amino-9-benzyl-2-(2-methylsulfanylethoxy)-7H-purin-8-one
CID 18332805
2-[3-[(6-amino-8-oxo-2-pentoxy-7H-purin-9-yl)methyl]phenyl]acetic acid
CID 11610704
1-[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid
CID 59382500
N-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]acetamide;ethane
CID 145310401
tert-butyl N-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]-N-ethylcarbamate
CID 175438234
4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide
CID 146308283

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-aminoethoxy)ethoxy]propanoic acid;4-[[6-amino-2-(3-hydroxypropoxy)-8-oxo-7H-purin-9-yl]methyl]benzoic acid;3-[2-[4-[4-[[6-amino-2-(3-hydroxypropoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-4-oxobutoxy]ethoxy]propanoic acid?
The IUPAC name of 3-[2-(2-aminoethoxy)ethoxy]propanoic acid;4-[[6-amino-2-(3-hydroxypropoxy)-8-oxo-7H-purin-9-yl]methyl]benzoic acid;3-[2-[4-[4-[[6-amino-2-(3-hydroxypropoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-4-oxobutoxy]ethoxy]propanoic acid (CID 158337054) is 3-[2-(2-aminoethoxy)ethoxy]propanoic acid;4-[[6-amino-2-(3-hydroxypropoxy)-8-oxo-7H-purin-9-yl]methyl]benzoic acid;3-[2-[4-[4-[[6-amino-2-(3-hydroxypropoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-4-oxobutoxy]ethoxy]propanoic acid.
What is the SMILES notation for 3-[2-(2-aminoethoxy)ethoxy]propanoic acid;4-[[6-amino-2-(3-hydroxypropoxy)-8-oxo-7H-purin-9-yl]methyl]benzoic acid;3-[2-[4-[4-[[6-amino-2-(3-hydroxypropoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-4-oxobutoxy]ethoxy]propanoic acid?
The canonical SMILES for 3-[2-(2-aminoethoxy)ethoxy]propanoic acid;4-[[6-amino-2-(3-hydroxypropoxy)-8-oxo-7H-purin-9-yl]methyl]benzoic acid;3-[2-[4-[4-[[6-amino-2-(3-hydroxypropoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-4-oxobutoxy]ethoxy]propanoic acid is NCCOCCOCCC(=O)O.Nc1nc(OCCCO)nc2c1[nH]c(=O)n2Cc1ccc(C(=O)CCCOCCOCCC(=O)O)cc1.Nc1nc(OCCCO)nc2c1[nH]c(=O)n2Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 3-[2-(2-aminoethoxy)ethoxy]propanoic acid;4-[[6-amino-2-(3-hydroxypropoxy)-8-oxo-7H-purin-9-yl]methyl]benzoic acid;3-[2-[4-[4-[[6-amino-2-(3-hydroxypropoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-4-oxobutoxy]ethoxy]propanoic acid?
The InChIKey is GQSBQKGFDZEKES-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O8.C16H17N5O5.C7H15NO4/c25-21-20-22(28-23(27-21)37-11-2-9-30)29(24(34)26-20)15-16-4-6-17(7-5-16)18(31)3-1-10-35-13-14-36-12-8-19(32)33;17-12-11-13(20-15(19-12)26-7-1-6-22)21(16(25)18-11)8-9-2-4-10(5-3-9)14(23)24;8-2-4-12-6-5-11-3-1-7(9)10/h4-7,30H,1-3,8-15H2,(H,26,34)(H,32,33)(H2,25,27,28);2-5,22H,1,6-8H2,(H,18,25)(H,23,24)(H2,17,19,20);1-6,8H2,(H,9,10).
What are the key properties of 3-[2-(2-aminoethoxy)ethoxy]propanoic acid;4-[[6-amino-2-(3-hydroxypropoxy)-8-oxo-7H-purin-9-yl]methyl]benzoic acid;3-[2-[4-[4-[[6-amino-2-(3-hydroxypropoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-4-oxobutoxy]ethoxy]propanoic acid?
3-[2-(2-aminoethoxy)ethoxy]propanoic acid;4-[[6-amino-2-(3-hydroxypropoxy)-8-oxo-7H-purin-9-yl]methyl]benzoic acid;3-[2-[4-[4-[[6-amino-2-(3-hydroxypropoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-4-oxobutoxy]ethoxy]propanoic acid has a molecular weight of 1054.08 g/mol, XLogP of 0.64, 32 rotatable bonds, 10 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-aminoethoxy)ethoxy]propanoic acid;4-[[6-amino-2-(3-hydroxypropoxy)-8-oxo-7H-purin-9-yl]methyl]benzoic acid;3-[2-[4-[4-[[6-amino-2-(3-hydroxypropoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-4-oxobutoxy]ethoxy]propanoic acid is sourced from PubChem (CID 158337054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).