ditert-butyl 2-[2-(6-chloropurin-9-yl)but-3-enyl]propanedioate

C20H27ClN4O4 — CID 141386995

IUPACditert-butyl 2-[2-(6-chloropurin-9-yl)but-3-enyl]propanedioate
SMILESC=CC(CC(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n1cnc2c(Cl)ncnc21
InChIInChI=1S/C20H27ClN4O4/c1-8-12(25-11-24-14-15(21)22-10-23-16(14)25)9-13(17(26)28-19(2,3)4)18(27)29-20(5,6)7/h8,10-13H,1,9H2,2-7H3
InChIKeyQBQJSWBKAZTHRF-UHFFFAOYSA-N
MW422.91 g/mol
LogP3.90
Rot. Bonds6

About ditert-butyl 2-[2-(6-chloropurin-9-yl)but-3-enyl]propanedioate

ditert-butyl 2-[2-(6-chloropurin-9-yl)but-3-enyl]propanedioate (PubChem CID 141386995) has the molecular formula C20H27ClN4O4 and a molecular weight of 422.91 g/mol. Its IUPAC name is ditert-butyl 2-[2-(6-chloropurin-9-yl)but-3-enyl]propanedioate.

Molecular Properties

Compound Nameditert-butyl 2-[2-(6-chloropurin-9-yl)but-3-enyl]propanedioate
PubChem CID141386995
Molecular FormulaC20H27ClN4O4
Molecular Weight422.91 g/mol
Exact Mass422.17
IUPAC Nameditert-butyl 2-[2-(6-chloropurin-9-yl)but-3-enyl]propanedioate
SMILESC=CC(CC(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n1cnc2c(Cl)ncnc21
InChIInChI=1S/C20H27ClN4O4/c1-8-12(25-11-24-14-15(21)22-10-23-16(14)25)9-13(17(26)28-19(2,3)4)18(27)29-20(5,6)7/h8,10-13H,1,9H2,2-7H3
InChIKeyQBQJSWBKAZTHRF-UHFFFAOYSA-N
XLogP3.90
TPSA96.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.91
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ditert-butyl 2-[2-(6-chloropurin-9-yl)but-3-enyl]propanedioate 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

tert-butyl 4-[(6-chloropurin-9-yl)methyl]piperidine-1-carboxylate
CID 22309587
tert-butyl N-[6-chloro-9-[1-(6-methyl-1,3-dioxan-4-yl)but-3-en-2-yl]purin-2-yl]carbamate
CID 123337833
6-chloro-9-[(1R)-1-phenylprop-2-enyl]purine
CID 101478561
[(2R,3R,4S,5R,6S)-2,3,4,5-tetraacetyloxy-6-(6-chloropurin-9-yl)-6-ethylsulfanylhexyl] acetate
CID 127256518
1-(6-chloropurin-9-yl)ethanone
CID 14642058
2-[(6-chloropurin-9-yl)methylsulfanyl]ethyl acetate
CID 12899590
[(1S)-2-[(6-chloropurin-9-yl)methylidene]cyclopropyl]methyl acetate
CID 54568616
(2R)-2-[1-(6-chloropurin-9-yl)ethoxy]-4-fluorobutane-1,3-diol
CID 89211723
2-[(6-chloropurin-9-yl)-phenylmethyl]prop-2-en-1-ol
CID 164617358
6-chloro-9-(1-phenylpropan-2-yl)purine
CID 21152107
N-[3-(6-chloropurin-9-yl)butanoyl]benzamide
CID 135001309
tert-butyl-[(3R,4R)-4-(6-chloropurin-9-yl)-1-phenylpentan-3-yl]oxy-dimethylsilane
CID 88851376

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-[2-(6-chloropurin-9-yl)but-3-enyl]propanedioate?
The IUPAC name of ditert-butyl 2-[2-(6-chloropurin-9-yl)but-3-enyl]propanedioate (CID 141386995) is ditert-butyl 2-[2-(6-chloropurin-9-yl)but-3-enyl]propanedioate.
What is the SMILES notation for ditert-butyl 2-[2-(6-chloropurin-9-yl)but-3-enyl]propanedioate?
The canonical SMILES for ditert-butyl 2-[2-(6-chloropurin-9-yl)but-3-enyl]propanedioate is C=CC(CC(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n1cnc2c(Cl)ncnc21.
What is the InChIKey of ditert-butyl 2-[2-(6-chloropurin-9-yl)but-3-enyl]propanedioate?
The InChIKey is QBQJSWBKAZTHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN4O4/c1-8-12(25-11-24-14-15(21)22-10-23-16(14)25)9-13(17(26)28-19(2,3)4)18(27)29-20(5,6)7/h8,10-13H,1,9H2,2-7H3.
What are the key properties of ditert-butyl 2-[2-(6-chloropurin-9-yl)but-3-enyl]propanedioate?
ditert-butyl 2-[2-(6-chloropurin-9-yl)but-3-enyl]propanedioate has a molecular weight of 422.91 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-[2-(6-chloropurin-9-yl)but-3-enyl]propanedioate is sourced from PubChem (CID 141386995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).