[[(E)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]but-2-enyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate

C24H37N6O7P — CID 71452911

IUPAC[[(E)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]but-2-enyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCOP(=O)(C/C=C/Cn1cnc2c(NC3CC3)nc(N)nc21)OCOC(=O)C(C)(C)C
InChIInChI=1S/C24H37N6O7P/c1-23(2,3)20(31)34-14-36-38(33,37-15-35-21(32)24(4,5)6)12-8-7-11-30-13-26-17-18(27-16-9-10-16)28-22(25)29-19(17)30/h7-8,13,16H,9-12,14-15H2,1-6H3,(H3,25,27,28,29)/b8-7+
InChIKeyZGISBQCHKKMJQS-BQYQJAHWSA-N
MW552.57 g/mol
LogP3.86
Rot. Bonds12

About [[(E)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]but-2-enyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate

[[(E)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]but-2-enyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 71452911) has the molecular formula C24H37N6O7P and a molecular weight of 552.57 g/mol. Its IUPAC name is [[(E)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]but-2-enyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[[(E)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]but-2-enyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
PubChem CID71452911
Molecular FormulaC24H37N6O7P
Molecular Weight552.57 g/mol
Exact Mass552.25
IUPAC Name[[(E)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]but-2-enyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCOP(=O)(C/C=C/Cn1cnc2c(NC3CC3)nc(N)nc21)OCOC(=O)C(C)(C)C
InChIInChI=1S/C24H37N6O7P/c1-23(2,3)20(31)34-14-36-38(33,37-15-35-21(32)24(4,5)6)12-8-7-11-30-13-26-17-18(27-16-9-10-16)28-22(25)29-19(17)30/h7-8,13,16H,9-12,14-15H2,1-6H3,(H3,25,27,28,29)/b8-7+
InChIKeyZGISBQCHKKMJQS-BQYQJAHWSA-N
XLogP3.86
TPSA169.78 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.57
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [[(E)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]but-2-enyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [[(E)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]but-2-enyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The IUPAC name of [[(E)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]but-2-enyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate (CID 71452911) is [[(E)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]but-2-enyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate.
What is the SMILES notation for [[(E)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]but-2-enyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The canonical SMILES for [[(E)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]but-2-enyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCOP(=O)(C/C=C/Cn1cnc2c(NC3CC3)nc(N)nc21)OCOC(=O)C(C)(C)C.
What is the InChIKey of [[(E)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]but-2-enyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The InChIKey is ZGISBQCHKKMJQS-BQYQJAHWSA-N. The full InChI is InChI=1S/C24H37N6O7P/c1-23(2,3)20(31)34-14-36-38(33,37-15-35-21(32)24(4,5)6)12-8-7-11-30-13-26-17-18(27-16-9-10-16)28-22(25)29-19(17)30/h7-8,13,16H,9-12,14-15H2,1-6H3,(H3,25,27,28,29)/b8-7+.
What are the key properties of [[(E)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]but-2-enyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
[[(E)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]but-2-enyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 552.57 g/mol, XLogP of 3.86, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [[(E)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]but-2-enyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 71452911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).