3-(2-aminopurin-9-yl)oxypropyl acetate

C10H13N5O3 — CID 22160549

IUPAC3-(2-aminopurin-9-yl)oxypropyl acetate
SMILESCC(=O)OCCCOn1cnc2cnc(N)nc21
InChIInChI=1S/C10H13N5O3/c1-7(16)17-3-2-4-18-15-6-13-8-5-12-10(11)14-9(8)15/h5-6H,2-4H2,1H3,(H2,11,12,14)
InChIKeyWILWCOALRNYBOO-UHFFFAOYSA-N
MW251.25 g/mol
LogP-0.21
Rot. Bonds5

About 3-(2-aminopurin-9-yl)oxypropyl acetate

3-(2-aminopurin-9-yl)oxypropyl acetate (PubChem CID 22160549) has the molecular formula C10H13N5O3 and a molecular weight of 251.25 g/mol. Its IUPAC name is 3-(2-aminopurin-9-yl)oxypropyl acetate.

Molecular Properties

Compound Name3-(2-aminopurin-9-yl)oxypropyl acetate
PubChem CID22160549
Molecular FormulaC10H13N5O3
Molecular Weight251.25 g/mol
Exact Mass251.10
IUPAC Name3-(2-aminopurin-9-yl)oxypropyl acetate
SMILESCC(=O)OCCCOn1cnc2cnc(N)nc21
InChIInChI=1S/C10H13N5O3/c1-7(16)17-3-2-4-18-15-6-13-8-5-12-10(11)14-9(8)15/h5-6H,2-4H2,1H3,(H2,11,12,14)
InChIKeyWILWCOALRNYBOO-UHFFFAOYSA-N
XLogP-0.21
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.25
LogP ≤ 5-0.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Famciclovir
CID 3324
Rociclovir
CID 65905
Desciclovir
CID 55256
Desacetyl Famciclovir
CID 10039252
4-(2-Aminopurin-9-yl)-2-(propanoyloxymethyl)butyl propanoate
CID 480269
2-Amino-9-(4-butyryloxy-3-hydroxymethylbut-1-yl)purine
CID 13883193
[2-(Acetyloxymethyl)-3-(2-aminopurin-9-yl)oxypropyl] acetate
CID 22160552
[2-[(2-Aminopurin-9-yl)oxymethyl]-3-propanoyloxypropyl] propanoate
CID 22160557
3-(2-Aminopurin-9-yl)oxypropyl hexanoate
CID 22160568
2-[(2-Aminopurin-9-yl)oxymethyl]propane-1,3-diol
CID 22160573
3-(2-Aminopurin-9-yl)oxypropan-1-ol
CID 22160578
ethyl 7H-purin-8-ylsulfanylformate
CID 250343

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminopurin-9-yl)oxypropyl acetate?
The IUPAC name of 3-(2-aminopurin-9-yl)oxypropyl acetate (CID 22160549) is 3-(2-aminopurin-9-yl)oxypropyl acetate.
What is the SMILES notation for 3-(2-aminopurin-9-yl)oxypropyl acetate?
The canonical SMILES for 3-(2-aminopurin-9-yl)oxypropyl acetate is CC(=O)OCCCOn1cnc2cnc(N)nc21.
What is the InChIKey of 3-(2-aminopurin-9-yl)oxypropyl acetate?
The InChIKey is WILWCOALRNYBOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O3/c1-7(16)17-3-2-4-18-15-6-13-8-5-12-10(11)14-9(8)15/h5-6H,2-4H2,1H3,(H2,11,12,14).
What are the key properties of 3-(2-aminopurin-9-yl)oxypropyl acetate?
3-(2-aminopurin-9-yl)oxypropyl acetate has a molecular weight of 251.25 g/mol, XLogP of -0.21, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminopurin-9-yl)oxypropyl acetate is sourced from PubChem (CID 22160549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).