2-[3-[(6-amino-8-oxo-2-pentoxy-7H-purin-9-yl)methyl]phenyl]acetic acid

C19H23N5O4 — CID 11610704

IUPAC2-[3-[(6-amino-8-oxo-2-pentoxy-7H-purin-9-yl)methyl]phenyl]acetic acid
SMILESCCCCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(CC(=O)O)c3)c2n1
InChIInChI=1S/C19H23N5O4/c1-2-3-4-8-28-18-22-16(20)15-17(23-18)24(19(27)21-15)11-13-7-5-6-12(9-13)10-14(25)26/h5-7,9H,2-4,8,10-11H2,1H3,(H,21,27)(H,25,26)(H2,20,22,23)
InChIKeyNMDCKZYAZXFFEE-UHFFFAOYSA-N
MW385.42 g/mol
LogP1.95
Rot. Bonds9

About 2-[3-[(6-amino-8-oxo-2-pentoxy-7H-purin-9-yl)methyl]phenyl]acetic acid

2-[3-[(6-amino-8-oxo-2-pentoxy-7H-purin-9-yl)methyl]phenyl]acetic acid (PubChem CID 11610704) has the molecular formula C19H23N5O4 and a molecular weight of 385.42 g/mol. Its IUPAC name is 2-[3-[(6-amino-8-oxo-2-pentoxy-7H-purin-9-yl)methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[(6-amino-8-oxo-2-pentoxy-7H-purin-9-yl)methyl]phenyl]acetic acid
PubChem CID11610704
Molecular FormulaC19H23N5O4
Molecular Weight385.42 g/mol
Exact Mass385.18
IUPAC Name2-[3-[(6-amino-8-oxo-2-pentoxy-7H-purin-9-yl)methyl]phenyl]acetic acid
SMILESCCCCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(CC(=O)O)c3)c2n1
InChIInChI=1S/C19H23N5O4/c1-2-3-4-8-28-18-22-16(20)15-17(23-18)24(19(27)21-15)11-13-7-5-6-12(9-13)10-14(25)26/h5-7,9H,2-4,8,10-11H2,1H3,(H,21,27)(H,25,26)(H2,20,22,23)
InChIKeyNMDCKZYAZXFFEE-UHFFFAOYSA-N
XLogP1.95
TPSA136.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxyethyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]acetate
CID 11604054
3-(diethylamino)propyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]acetate
CID 23158692
[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl-methylphosphinic acid
CID 24898959
methyl 2-[3-[[6-amino-2-(3-hydroxypropoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetate
CID 11531154
methyl 2-[3-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetate
CID 23158703
6-amino-2-butoxy-9-(naphthalen-2-ylmethyl)-7H-purin-8-one
CID 22928916
2-[3-[[[4-[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethyl]piperazin-1-yl]amino]methyl]phenyl]acetic acid
CID 69099813
2-[3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[3-(methylamino)propyl]amino]methyl]phenyl]acetic acid
CID 68927873
6-amino-9-[[3-(hydroxymethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;ethane
CID 143605693
2,2,2-trifluoroethyl 3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoate
CID 67263354
methyl 4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]pyridine-2-carboxylate
CID 67263303
[3-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl-methylphosphinic acid
CID 24898727

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(6-amino-8-oxo-2-pentoxy-7H-purin-9-yl)methyl]phenyl]acetic acid?
The IUPAC name of 2-[3-[(6-amino-8-oxo-2-pentoxy-7H-purin-9-yl)methyl]phenyl]acetic acid (CID 11610704) is 2-[3-[(6-amino-8-oxo-2-pentoxy-7H-purin-9-yl)methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[(6-amino-8-oxo-2-pentoxy-7H-purin-9-yl)methyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[(6-amino-8-oxo-2-pentoxy-7H-purin-9-yl)methyl]phenyl]acetic acid is CCCCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(CC(=O)O)c3)c2n1.
What is the InChIKey of 2-[3-[(6-amino-8-oxo-2-pentoxy-7H-purin-9-yl)methyl]phenyl]acetic acid?
The InChIKey is NMDCKZYAZXFFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O4/c1-2-3-4-8-28-18-22-16(20)15-17(23-18)24(19(27)21-15)11-13-7-5-6-12(9-13)10-14(25)26/h5-7,9H,2-4,8,10-11H2,1H3,(H,21,27)(H,25,26)(H2,20,22,23).
What are the key properties of 2-[3-[(6-amino-8-oxo-2-pentoxy-7H-purin-9-yl)methyl]phenyl]acetic acid?
2-[3-[(6-amino-8-oxo-2-pentoxy-7H-purin-9-yl)methyl]phenyl]acetic acid has a molecular weight of 385.42 g/mol, XLogP of 1.95, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(6-amino-8-oxo-2-pentoxy-7H-purin-9-yl)methyl]phenyl]acetic acid is sourced from PubChem (CID 11610704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).