[9-(2-ethoxy-2-oxoethyl)purin-6-yl]carbamoyl 1,3-benzodioxole-5-carboxylate

C18H15N5O7 — CID 87483044

IUPAC[9-(2-ethoxy-2-oxoethyl)purin-6-yl]carbamoyl 1,3-benzodioxole-5-carboxylate
SMILESCCOC(=O)Cn1cnc2c(NC(=O)OC(=O)c3ccc4c(c3)OCO4)ncnc21
InChIInChI=1S/C18H15N5O7/c1-2-27-13(24)6-23-8-21-14-15(19-7-20-16(14)23)22-18(26)30-17(25)10-3-4-11-12(5-10)29-9-28-11/h3-5,7-8H,2,6,9H2,1H3,(H,19,20,22,26)
InChIKeyHTJRTKSIRSMEFJ-UHFFFAOYSA-N
MW413.35 g/mol
LogP1.51
Rot. Bonds5

About [9-(2-ethoxy-2-oxoethyl)purin-6-yl]carbamoyl 1,3-benzodioxole-5-carboxylate

[9-(2-ethoxy-2-oxoethyl)purin-6-yl]carbamoyl 1,3-benzodioxole-5-carboxylate (PubChem CID 87483044) has the molecular formula C18H15N5O7 and a molecular weight of 413.35 g/mol. Its IUPAC name is [9-(2-ethoxy-2-oxoethyl)purin-6-yl]carbamoyl 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[9-(2-ethoxy-2-oxoethyl)purin-6-yl]carbamoyl 1,3-benzodioxole-5-carboxylate
PubChem CID87483044
Molecular FormulaC18H15N5O7
Molecular Weight413.35 g/mol
Exact Mass413.10
IUPAC Name[9-(2-ethoxy-2-oxoethyl)purin-6-yl]carbamoyl 1,3-benzodioxole-5-carboxylate
SMILESCCOC(=O)Cn1cnc2c(NC(=O)OC(=O)c3ccc4c(c3)OCO4)ncnc21
InChIInChI=1S/C18H15N5O7/c1-2-27-13(24)6-23-8-21-14-15(19-7-20-16(14)23)22-18(26)30-17(25)10-3-4-11-12(5-10)29-9-28-11/h3-5,7-8H,2,6,9H2,1H3,(H,19,20,22,26)
InChIKeyHTJRTKSIRSMEFJ-UHFFFAOYSA-N
XLogP1.51
TPSA143.76 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.35
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [9-(2-ethoxy-2-oxoethyl)purin-6-yl]carbamoyl 1,3-benzodioxole-5-carboxylate?
The IUPAC name of [9-(2-ethoxy-2-oxoethyl)purin-6-yl]carbamoyl 1,3-benzodioxole-5-carboxylate (CID 87483044) is [9-(2-ethoxy-2-oxoethyl)purin-6-yl]carbamoyl 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [9-(2-ethoxy-2-oxoethyl)purin-6-yl]carbamoyl 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [9-(2-ethoxy-2-oxoethyl)purin-6-yl]carbamoyl 1,3-benzodioxole-5-carboxylate is CCOC(=O)Cn1cnc2c(NC(=O)OC(=O)c3ccc4c(c3)OCO4)ncnc21.
What is the InChIKey of [9-(2-ethoxy-2-oxoethyl)purin-6-yl]carbamoyl 1,3-benzodioxole-5-carboxylate?
The InChIKey is HTJRTKSIRSMEFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O7/c1-2-27-13(24)6-23-8-21-14-15(19-7-20-16(14)23)22-18(26)30-17(25)10-3-4-11-12(5-10)29-9-28-11/h3-5,7-8H,2,6,9H2,1H3,(H,19,20,22,26).
What are the key properties of [9-(2-ethoxy-2-oxoethyl)purin-6-yl]carbamoyl 1,3-benzodioxole-5-carboxylate?
[9-(2-ethoxy-2-oxoethyl)purin-6-yl]carbamoyl 1,3-benzodioxole-5-carboxylate has a molecular weight of 413.35 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(2-ethoxy-2-oxoethyl)purin-6-yl]carbamoyl 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 87483044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).