triethyl 3-(2-aminopurin-9-yl)propane-1,1,1-tricarboxylate

C17H23N5O6 — CID 15277619

IUPACtriethyl 3-(2-aminopurin-9-yl)propane-1,1,1-tricarboxylate
SMILESCCOC(=O)C(CCn1cnc2cnc(N)nc21)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C17H23N5O6/c1-4-26-13(23)17(14(24)27-5-2,15(25)28-6-3)7-8-22-10-20-11-9-19-16(18)21-12(11)22/h9-10H,4-8H2,1-3H3,(H2,18,19,21)
InChIKeyBARQYUANLMXPKN-UHFFFAOYSA-N
MW393.40 g/mol
LogP0.47
Rot. Bonds9

About triethyl 3-(2-aminopurin-9-yl)propane-1,1,1-tricarboxylate

triethyl 3-(2-aminopurin-9-yl)propane-1,1,1-tricarboxylate (PubChem CID 15277619) has the molecular formula C17H23N5O6 and a molecular weight of 393.40 g/mol. Its IUPAC name is triethyl 3-(2-aminopurin-9-yl)propane-1,1,1-tricarboxylate.

Molecular Properties

Compound Nametriethyl 3-(2-aminopurin-9-yl)propane-1,1,1-tricarboxylate
PubChem CID15277619
Molecular FormulaC17H23N5O6
Molecular Weight393.40 g/mol
Exact Mass393.16
IUPAC Nametriethyl 3-(2-aminopurin-9-yl)propane-1,1,1-tricarboxylate
SMILESCCOC(=O)C(CCn1cnc2cnc(N)nc21)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C17H23N5O6/c1-4-26-13(23)17(14(24)27-5-2,15(25)28-6-3)7-8-22-10-20-11-9-19-16(18)21-12(11)22/h9-10H,4-8H2,1-3H3,(H2,18,19,21)
InChIKeyBARQYUANLMXPKN-UHFFFAOYSA-N
XLogP0.47
TPSA148.52 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.40
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of triethyl 3-(2-aminopurin-9-yl)propane-1,1,1-tricarboxylate?
The IUPAC name of triethyl 3-(2-aminopurin-9-yl)propane-1,1,1-tricarboxylate (CID 15277619) is triethyl 3-(2-aminopurin-9-yl)propane-1,1,1-tricarboxylate.
What is the SMILES notation for triethyl 3-(2-aminopurin-9-yl)propane-1,1,1-tricarboxylate?
The canonical SMILES for triethyl 3-(2-aminopurin-9-yl)propane-1,1,1-tricarboxylate is CCOC(=O)C(CCn1cnc2cnc(N)nc21)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of triethyl 3-(2-aminopurin-9-yl)propane-1,1,1-tricarboxylate?
The InChIKey is BARQYUANLMXPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O6/c1-4-26-13(23)17(14(24)27-5-2,15(25)28-6-3)7-8-22-10-20-11-9-19-16(18)21-12(11)22/h9-10H,4-8H2,1-3H3,(H2,18,19,21).
What are the key properties of triethyl 3-(2-aminopurin-9-yl)propane-1,1,1-tricarboxylate?
triethyl 3-(2-aminopurin-9-yl)propane-1,1,1-tricarboxylate has a molecular weight of 393.40 g/mol, XLogP of 0.47, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl 3-(2-aminopurin-9-yl)propane-1,1,1-tricarboxylate is sourced from PubChem (CID 15277619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).