[5-[6-[(4-amino-4-oxobutyl)amino]purin-9-yl]-3,4-di(propanoyloxy)oxolan-2-yl]methyl propanoate

C23H32N6O8 — CID 53462433

IUPAC[5-[6-[(4-amino-4-oxobutyl)amino]purin-9-yl]-3,4-di(propanoyloxy)oxolan-2-yl]methyl propanoate
SMILESCCC(=O)OCC1OC(n2cnc3c(NCCCC(N)=O)ncnc32)C(OC(=O)CC)C1OC(=O)CC
InChIInChI=1S/C23H32N6O8/c1-4-15(31)34-10-13-19(36-16(32)5-2)20(37-17(33)6-3)23(35-13)29-12-28-18-21(26-11-27-22(18)29)25-9-7-8-14(24)30/h11-13,19-20,23H,4-10H2,1-3H3,(H2,24,30)(H,25,26,27)
InChIKeyYDAFJDAEPUHFIH-UHFFFAOYSA-N
MW520.54 g/mol
LogP1.00
Rot. Bonds13

About [5-[6-[(4-amino-4-oxobutyl)amino]purin-9-yl]-3,4-di(propanoyloxy)oxolan-2-yl]methyl propanoate

[5-[6-[(4-amino-4-oxobutyl)amino]purin-9-yl]-3,4-di(propanoyloxy)oxolan-2-yl]methyl propanoate (PubChem CID 53462433) has the molecular formula C23H32N6O8 and a molecular weight of 520.54 g/mol. Its IUPAC name is [5-[6-[(4-amino-4-oxobutyl)amino]purin-9-yl]-3,4-di(propanoyloxy)oxolan-2-yl]methyl propanoate.

Molecular Properties

Compound Name[5-[6-[(4-amino-4-oxobutyl)amino]purin-9-yl]-3,4-di(propanoyloxy)oxolan-2-yl]methyl propanoate
PubChem CID53462433
Molecular FormulaC23H32N6O8
Molecular Weight520.54 g/mol
Exact Mass520.23
IUPAC Name[5-[6-[(4-amino-4-oxobutyl)amino]purin-9-yl]-3,4-di(propanoyloxy)oxolan-2-yl]methyl propanoate
SMILESCCC(=O)OCC1OC(n2cnc3c(NCCCC(N)=O)ncnc32)C(OC(=O)CC)C1OC(=O)CC
InChIInChI=1S/C23H32N6O8/c1-4-15(31)34-10-13-19(36-16(32)5-2)20(37-17(33)6-3)23(35-13)29-12-28-18-21(26-11-27-22(18)29)25-9-7-8-14(24)30/h11-13,19-20,23H,4-10H2,1-3H3,(H2,24,30)(H,25,26,27)
InChIKeyYDAFJDAEPUHFIH-UHFFFAOYSA-N
XLogP1.00
TPSA186.85 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.54
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [5-[6-[(4-amino-4-oxobutyl)amino]purin-9-yl]-3,4-di(propanoyloxy)oxolan-2-yl]methyl propanoate 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

[(2R,3R,4R,5R)-3,4-di(propanoyloxy)-5-[6-(tritylamino)purin-9-yl]oxolan-2-yl]methyl propanoate
CID 102187641
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-(hexylamino)purin-9-yl]oxolan-2-yl]methyl benzoate
CID 10908507
[(2S,3S,4S,5S)-5-(6-acetamidopurin-9-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate
CID 101134697
[(2S,3R,4R,5R)-3,4-diacetyloxy-5-[6-(octanoylamino)purin-9-yl]oxolan-2-yl]methyl acetate
CID 98539505
[(2R,3R,4R,5R)-5-[6-(2,2-dimethylpropanoylamino)purin-9-yl]-3,4-bis(2,2-dimethylpropanoyloxy)oxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 102155655
[(2R,3R,4S,5R)-2-(hydroxymethyl)-5-(6-methoxypurin-9-yl)-4-propanoyloxyoxolan-3-yl] propanoate
CID 15115677
[5-[6-oxo-2-(propanoylamino)-1H-purin-9-yl]-3,4-di(propanoyloxy)oxolan-2-yl]methyl propanoate
CID 135503475
[(2R,3R,4S,5R)-5-(6-methoxypurin-9-yl)-3,4-bis[(2-phenylacetyl)oxy]oxolan-2-yl]methyl 2-phenylacetate
CID 15115674
[(2R,3S,4S,5R)-4-hydroxy-5-(6-methoxypurin-9-yl)-3-pentanoyloxyoxolan-2-yl]methyl pentanoate
CID 15115700
[(3S,4R)-5-(6-aminopurin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-oxopentanoyloxy)oxolan-3-yl] 4-oxopentanoate
CID 140517474
4-[[9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]butanoic acid
CID 6561295
[(2R,3S,4R,5R)-5-[6-(4-aminobutylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 11258605

Frequently Asked Questions

What is the IUPAC name of [5-[6-[(4-amino-4-oxobutyl)amino]purin-9-yl]-3,4-di(propanoyloxy)oxolan-2-yl]methyl propanoate?
The IUPAC name of [5-[6-[(4-amino-4-oxobutyl)amino]purin-9-yl]-3,4-di(propanoyloxy)oxolan-2-yl]methyl propanoate (CID 53462433) is [5-[6-[(4-amino-4-oxobutyl)amino]purin-9-yl]-3,4-di(propanoyloxy)oxolan-2-yl]methyl propanoate.
What is the SMILES notation for [5-[6-[(4-amino-4-oxobutyl)amino]purin-9-yl]-3,4-di(propanoyloxy)oxolan-2-yl]methyl propanoate?
The canonical SMILES for [5-[6-[(4-amino-4-oxobutyl)amino]purin-9-yl]-3,4-di(propanoyloxy)oxolan-2-yl]methyl propanoate is CCC(=O)OCC1OC(n2cnc3c(NCCCC(N)=O)ncnc32)C(OC(=O)CC)C1OC(=O)CC.
What is the InChIKey of [5-[6-[(4-amino-4-oxobutyl)amino]purin-9-yl]-3,4-di(propanoyloxy)oxolan-2-yl]methyl propanoate?
The InChIKey is YDAFJDAEPUHFIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O8/c1-4-15(31)34-10-13-19(36-16(32)5-2)20(37-17(33)6-3)23(35-13)29-12-28-18-21(26-11-27-22(18)29)25-9-7-8-14(24)30/h11-13,19-20,23H,4-10H2,1-3H3,(H2,24,30)(H,25,26,27).
What are the key properties of [5-[6-[(4-amino-4-oxobutyl)amino]purin-9-yl]-3,4-di(propanoyloxy)oxolan-2-yl]methyl propanoate?
[5-[6-[(4-amino-4-oxobutyl)amino]purin-9-yl]-3,4-di(propanoyloxy)oxolan-2-yl]methyl propanoate has a molecular weight of 520.54 g/mol, XLogP of 1.00, 13 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[6-[(4-amino-4-oxobutyl)amino]purin-9-yl]-3,4-di(propanoyloxy)oxolan-2-yl]methyl propanoate is sourced from PubChem (CID 53462433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).