2-[3-(6-aminopurin-9-yl)cyclopentyl]oxy-2-phosphonoacetic acid

C12H16N5O6P — CID 90178631

IUPAC2-[3-(6-aminopurin-9-yl)cyclopentyl]oxy-2-phosphonoacetic acid
SMILESNc1ncnc2c1ncn2C1CCC(OC(C(=O)O)P(=O)(O)O)C1
InChIInChI=1S/C12H16N5O6P/c13-9-8-10(15-4-14-9)17(5-16-8)6-1-2-7(3-6)23-12(11(18)19)24(20,21)22/h4-7,12H,1-3H2,(H,18,19)(H2,13,14,15)(H2,20,21,22)
InChIKeyAGCDAIVJGHVYFF-UHFFFAOYSA-N
MW357.26 g/mol
LogP0.11
Rot. Bonds5

About 2-[3-(6-aminopurin-9-yl)cyclopentyl]oxy-2-phosphonoacetic acid

2-[3-(6-aminopurin-9-yl)cyclopentyl]oxy-2-phosphonoacetic acid (PubChem CID 90178631) has the molecular formula C12H16N5O6P and a molecular weight of 357.26 g/mol. Its IUPAC name is 2-[3-(6-aminopurin-9-yl)cyclopentyl]oxy-2-phosphonoacetic acid.

Molecular Properties

Compound Name2-[3-(6-aminopurin-9-yl)cyclopentyl]oxy-2-phosphonoacetic acid
PubChem CID90178631
Molecular FormulaC12H16N5O6P
Molecular Weight357.26 g/mol
Exact Mass357.08
IUPAC Name2-[3-(6-aminopurin-9-yl)cyclopentyl]oxy-2-phosphonoacetic acid
SMILESNc1ncnc2c1ncn2C1CCC(OC(C(=O)O)P(=O)(O)O)C1
InChIInChI=1S/C12H16N5O6P/c13-9-8-10(15-4-14-9)17(5-16-8)6-1-2-7(3-6)23-12(11(18)19)24(20,21)22/h4-7,12H,1-3H2,(H,18,19)(H2,13,14,15)(H2,20,21,22)
InChIKeyAGCDAIVJGHVYFF-UHFFFAOYSA-N
XLogP0.11
TPSA173.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.26
LogP ≤ 50.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[3-(6-aminopurin-9-yl)cyclopentyl]oxy-2-phosphonoacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid
CID 75587303
S-[2-[[3-(6-aminopurin-9-yl)cyclopentyl]oxy-(2-benzoylsulfanylethoxy)phosphoryl]oxyethyl] benzenecarbothioate
CID 10168129
[3-(6-aminopurin-9-yl)cyclopentyl]-oxophosphanium
CID 173294631
9-[3-[2-(dimethylamino)ethoxy]cyclopentyl]purin-6-amine
CID 22985712
methyl 2-[(1R,3R)-3-(6-aminopurin-9-yl)cyclopentyl]acetate
CID 15659288
9-[(1S,3R)-3-[2-di(propan-2-yloxy)phosphorylethyl]cyclopentyl]purin-6-amine
CID 10475784
[[3-(6-aminopurin-9-yl)cyclobutyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 90339170
[(1S,2S,4R,5R)-4-(6-aminopurin-9-yl)-2-bicyclo[3.1.0]hexanyl]oxymethylphosphonic acid
CID 50900871
(1S,2R,3S,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentane-1-carboxylic acid
CID 23241675
[(1R,3R)-3-(6-aminopurin-9-yl)-1-fluorocyclopentyl]methanol
CID 11230472
2-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]ethylphosphonic acid
CID 102480260
2-[4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]oxyacetic acid
CID 20779328

Frequently Asked Questions

What is the IUPAC name of 2-[3-(6-aminopurin-9-yl)cyclopentyl]oxy-2-phosphonoacetic acid?
The IUPAC name of 2-[3-(6-aminopurin-9-yl)cyclopentyl]oxy-2-phosphonoacetic acid (CID 90178631) is 2-[3-(6-aminopurin-9-yl)cyclopentyl]oxy-2-phosphonoacetic acid.
What is the SMILES notation for 2-[3-(6-aminopurin-9-yl)cyclopentyl]oxy-2-phosphonoacetic acid?
The canonical SMILES for 2-[3-(6-aminopurin-9-yl)cyclopentyl]oxy-2-phosphonoacetic acid is Nc1ncnc2c1ncn2C1CCC(OC(C(=O)O)P(=O)(O)O)C1.
What is the InChIKey of 2-[3-(6-aminopurin-9-yl)cyclopentyl]oxy-2-phosphonoacetic acid?
The InChIKey is AGCDAIVJGHVYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N5O6P/c13-9-8-10(15-4-14-9)17(5-16-8)6-1-2-7(3-6)23-12(11(18)19)24(20,21)22/h4-7,12H,1-3H2,(H,18,19)(H2,13,14,15)(H2,20,21,22).
What are the key properties of 2-[3-(6-aminopurin-9-yl)cyclopentyl]oxy-2-phosphonoacetic acid?
2-[3-(6-aminopurin-9-yl)cyclopentyl]oxy-2-phosphonoacetic acid has a molecular weight of 357.26 g/mol, XLogP of 0.11, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(6-aminopurin-9-yl)cyclopentyl]oxy-2-phosphonoacetic acid is sourced from PubChem (CID 90178631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).