[5-[6-oxo-2-(propanoylamino)-1H-purin-9-yl]-3,4-di(propanoyloxy)oxolan-2-yl]methyl propanoate

C22H29N5O9 — CID 135503475

IUPAC[5-[6-oxo-2-(propanoylamino)-1H-purin-9-yl]-3,4-di(propanoyloxy)oxolan-2-yl]methyl propanoate
SMILESCCC(=O)Nc1nc2c(ncn2C2OC(COC(=O)CC)C(OC(=O)CC)C2OC(=O)CC)c(=O)[nH]1
InChIInChI=1S/C22H29N5O9/c1-5-12(28)24-22-25-19-16(20(32)26-22)23-10-27(19)21-18(36-15(31)8-4)17(35-14(30)7-3)11(34-21)9-33-13(29)6-2/h10-11,17-18,21H,5-9H2,1-4H3,(H2,24,25,26,28,32)
InChIKeySQABWJHXQJNZQR-UHFFFAOYSA-N
MW507.50 g/mol
LogP0.96
Rot. Bonds10

About [5-[6-oxo-2-(propanoylamino)-1H-purin-9-yl]-3,4-di(propanoyloxy)oxolan-2-yl]methyl propanoate

[5-[6-oxo-2-(propanoylamino)-1H-purin-9-yl]-3,4-di(propanoyloxy)oxolan-2-yl]methyl propanoate (PubChem CID 135503475) has the molecular formula C22H29N5O9 and a molecular weight of 507.50 g/mol. Its IUPAC name is [5-[6-oxo-2-(propanoylamino)-1H-purin-9-yl]-3,4-di(propanoyloxy)oxolan-2-yl]methyl propanoate.

Molecular Properties

Compound Name[5-[6-oxo-2-(propanoylamino)-1H-purin-9-yl]-3,4-di(propanoyloxy)oxolan-2-yl]methyl propanoate
PubChem CID135503475
Molecular FormulaC22H29N5O9
Molecular Weight507.50 g/mol
Exact Mass507.20
IUPAC Name[5-[6-oxo-2-(propanoylamino)-1H-purin-9-yl]-3,4-di(propanoyloxy)oxolan-2-yl]methyl propanoate
SMILESCCC(=O)Nc1nc2c(ncn2C2OC(COC(=O)CC)C(OC(=O)CC)C2OC(=O)CC)c(=O)[nH]1
InChIInChI=1S/C22H29N5O9/c1-5-12(28)24-22-25-19-16(20(32)26-22)23-10-27(19)21-18(36-15(31)8-4)17(35-14(30)7-3)11(34-21)9-33-13(29)6-2/h10-11,17-18,21H,5-9H2,1-4H3,(H2,24,25,26,28,32)
InChIKeySQABWJHXQJNZQR-UHFFFAOYSA-N
XLogP0.96
TPSA180.80 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.50
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [5-[6-oxo-2-(propanoylamino)-1H-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)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-di(pentanoyloxy)oxolan-2-yl]methyl pentanoate
CID 136649608
[(2R,3R,4R,5R)-4-(2-methoxyethoxy)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3-(4-oxopentanoyloxy)oxolan-2-yl]methyl 4-oxopentanoate
CID 135533323
[(2R,5R)-3-acetyloxy-5-[2-(ethylamino)-6-oxo-1H-purin-9-yl]-4-methoxyoxolan-2-yl]methyl acetate
CID 144981924
[(3aR,4R,6R,6aR)-2,2-dimethyl-4-[6-oxo-2-(propanoylamino)-1H-purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphite
CID 135858847
[(2R,3R,4R,5R)-4-acetyloxy-2-[2-(methylamino)-2-oxoethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate
CID 172715785
[(2R,3S,4S,5R)-5-[2-(6-acetamidohexylamino)-6-oxo-1H-purin-9-yl]-3,4-diacetyloxyoxolan-2-yl]methyl acetate
CID 147221152
[5-[6-[(4-amino-4-oxobutyl)amino]purin-9-yl]-3,4-di(propanoyloxy)oxolan-2-yl]methyl propanoate
CID 53462433
[(2R,3R,4S,5R)-2-(2-acetamido-6-oxo-1H-purin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl]methyl acetate
CID 136775486
[(2R,3S,4R,5R)-5-(6-amino-2-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl propanoate
CID 22794427
[(2R,3R,4R,5R)-4-(ethoxymethoxy)-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 4-oxopentanoate
CID 136898123
[(2R,3S,4S,5R)-5-(2-benzamido-6-oxo-1H-purin-9-yl)-3-benzoyloxy-4-hydroxyoxolan-2-yl]methyl benzoate
CID 136918288
[(2R,3R,4R,5R)-3,4-di(propanoyloxy)-5-[6-(tritylamino)purin-9-yl]oxolan-2-yl]methyl propanoate
CID 102187641

Frequently Asked Questions

What is the IUPAC name of [5-[6-oxo-2-(propanoylamino)-1H-purin-9-yl]-3,4-di(propanoyloxy)oxolan-2-yl]methyl propanoate?
The IUPAC name of [5-[6-oxo-2-(propanoylamino)-1H-purin-9-yl]-3,4-di(propanoyloxy)oxolan-2-yl]methyl propanoate (CID 135503475) is [5-[6-oxo-2-(propanoylamino)-1H-purin-9-yl]-3,4-di(propanoyloxy)oxolan-2-yl]methyl propanoate.
What is the SMILES notation for [5-[6-oxo-2-(propanoylamino)-1H-purin-9-yl]-3,4-di(propanoyloxy)oxolan-2-yl]methyl propanoate?
The canonical SMILES for [5-[6-oxo-2-(propanoylamino)-1H-purin-9-yl]-3,4-di(propanoyloxy)oxolan-2-yl]methyl propanoate is CCC(=O)Nc1nc2c(ncn2C2OC(COC(=O)CC)C(OC(=O)CC)C2OC(=O)CC)c(=O)[nH]1.
What is the InChIKey of [5-[6-oxo-2-(propanoylamino)-1H-purin-9-yl]-3,4-di(propanoyloxy)oxolan-2-yl]methyl propanoate?
The InChIKey is SQABWJHXQJNZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O9/c1-5-12(28)24-22-25-19-16(20(32)26-22)23-10-27(19)21-18(36-15(31)8-4)17(35-14(30)7-3)11(34-21)9-33-13(29)6-2/h10-11,17-18,21H,5-9H2,1-4H3,(H2,24,25,26,28,32).
What are the key properties of [5-[6-oxo-2-(propanoylamino)-1H-purin-9-yl]-3,4-di(propanoyloxy)oxolan-2-yl]methyl propanoate?
[5-[6-oxo-2-(propanoylamino)-1H-purin-9-yl]-3,4-di(propanoyloxy)oxolan-2-yl]methyl propanoate has a molecular weight of 507.50 g/mol, XLogP of 0.96, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[6-oxo-2-(propanoylamino)-1H-purin-9-yl]-3,4-di(propanoyloxy)oxolan-2-yl]methyl propanoate is sourced from PubChem (CID 135503475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).