(2R)-1-[[4-[[2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]pyrrolidine-2-carboxylic acid

C21H25N5O5 — CID 146402869

IUPAC(2R)-1-[[4-[[2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]pyrrolidine-2-carboxylic acid
SMILESCOCCOc1ncc2[nH]c(=O)n(Cc3ccc(CN4CCC[C@@H]4C(=O)O)cc3)c2n1
InChIInChI=1S/C21H25N5O5/c1-30-9-10-31-20-22-11-16-18(24-20)26(21(29)23-16)13-15-6-4-14(5-7-15)12-25-8-2-3-17(25)19(27)28/h4-7,11,17H,2-3,8-10,12-13H2,1H3,(H,23,29)(H,27,28)/t17-/m1/s1
InChIKeyWWRAWBUTZRPRBL-QGZVFWFLSA-N
MW427.46 g/mol
LogP1.24
Rot. Bonds9

About (2R)-1-[[4-[[2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]pyrrolidine-2-carboxylic acid

(2R)-1-[[4-[[2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 146402869) has the molecular formula C21H25N5O5 and a molecular weight of 427.46 g/mol. Its IUPAC name is (2R)-1-[[4-[[2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[[4-[[2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]pyrrolidine-2-carboxylic acid
PubChem CID146402869
Molecular FormulaC21H25N5O5
Molecular Weight427.46 g/mol
Exact Mass427.19
IUPAC Name(2R)-1-[[4-[[2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]pyrrolidine-2-carboxylic acid
SMILESCOCCOc1ncc2[nH]c(=O)n(Cc3ccc(CN4CCC[C@@H]4C(=O)O)cc3)c2n1
InChIInChI=1S/C21H25N5O5/c1-30-9-10-31-20-22-11-16-18(24-20)26(21(29)23-16)13-15-6-4-14(5-7-15)12-25-8-2-3-17(25)19(27)28/h4-7,11,17H,2-3,8-10,12-13H2,1H3,(H,23,29)(H,27,28)/t17-/m1/s1
InChIKeyWWRAWBUTZRPRBL-QGZVFWFLSA-N
XLogP1.24
TPSA122.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 (2R)-1-[[4-[[2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[[4-[[2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]pyrrolidine-2-carboxylic acid (CID 146402869) is (2R)-1-[[4-[[2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[[4-[[2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[[4-[[2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]pyrrolidine-2-carboxylic acid is COCCOc1ncc2[nH]c(=O)n(Cc3ccc(CN4CCC[C@@H]4C(=O)O)cc3)c2n1.
What is the InChIKey of (2R)-1-[[4-[[2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is WWRAWBUTZRPRBL-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H25N5O5/c1-30-9-10-31-20-22-11-16-18(24-20)26(21(29)23-16)13-15-6-4-14(5-7-15)12-25-8-2-3-17(25)19(27)28/h4-7,11,17H,2-3,8-10,12-13H2,1H3,(H,23,29)(H,27,28)/t17-/m1/s1.
What are the key properties of (2R)-1-[[4-[[2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]pyrrolidine-2-carboxylic acid?
(2R)-1-[[4-[[2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 427.46 g/mol, XLogP of 1.24, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[[4-[[2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 146402869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).