9-(1,3-benzodioxol-5-yl)-8-oxo-2-propyl-7H-purine-6-carboxamide

C16H15N5O4 — CID 7599504

IUPAC9-(1,3-benzodioxol-5-yl)-8-oxo-2-propyl-7H-purine-6-carboxamide
SMILESCCCc1nc(C(N)=O)c2[nH]c(=O)n(-c3ccc4c(c3)OCO4)c2n1
InChIInChI=1S/C16H15N5O4/c1-2-3-11-18-12(14(17)22)13-15(19-11)21(16(23)20-13)8-4-5-9-10(6-8)25-7-24-9/h4-6H,2-3,7H2,1H3,(H2,17,22)(H,20,23)
InChIKeyTVKGEYRHZPTCGH-UHFFFAOYSA-N
MW341.33 g/mol
LogP0.89
Rot. Bonds4

About 9-(1,3-benzodioxol-5-yl)-8-oxo-2-propyl-7H-purine-6-carboxamide

9-(1,3-benzodioxol-5-yl)-8-oxo-2-propyl-7H-purine-6-carboxamide (PubChem CID 7599504) has the molecular formula C16H15N5O4 and a molecular weight of 341.33 g/mol. Its IUPAC name is 9-(1,3-benzodioxol-5-yl)-8-oxo-2-propyl-7H-purine-6-carboxamide.

Molecular Properties

Compound Name9-(1,3-benzodioxol-5-yl)-8-oxo-2-propyl-7H-purine-6-carboxamide
PubChem CID7599504
Molecular FormulaC16H15N5O4
Molecular Weight341.33 g/mol
Exact Mass341.11
IUPAC Name9-(1,3-benzodioxol-5-yl)-8-oxo-2-propyl-7H-purine-6-carboxamide
SMILESCCCc1nc(C(N)=O)c2[nH]c(=O)n(-c3ccc4c(c3)OCO4)c2n1
InChIInChI=1S/C16H15N5O4/c1-2-3-11-18-12(14(17)22)13-15(19-11)21(16(23)20-13)8-4-5-9-10(6-8)25-7-24-9/h4-6H,2-3,7H2,1H3,(H2,17,22)(H,20,23)
InChIKeyTVKGEYRHZPTCGH-UHFFFAOYSA-N
XLogP0.89
TPSA125.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.33
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-(1,3-benzodioxol-5-yl)-8-oxo-2-propyl-7H-purine-6-carboxamide?
The IUPAC name of 9-(1,3-benzodioxol-5-yl)-8-oxo-2-propyl-7H-purine-6-carboxamide (CID 7599504) is 9-(1,3-benzodioxol-5-yl)-8-oxo-2-propyl-7H-purine-6-carboxamide.
What is the SMILES notation for 9-(1,3-benzodioxol-5-yl)-8-oxo-2-propyl-7H-purine-6-carboxamide?
The canonical SMILES for 9-(1,3-benzodioxol-5-yl)-8-oxo-2-propyl-7H-purine-6-carboxamide is CCCc1nc(C(N)=O)c2[nH]c(=O)n(-c3ccc4c(c3)OCO4)c2n1.
What is the InChIKey of 9-(1,3-benzodioxol-5-yl)-8-oxo-2-propyl-7H-purine-6-carboxamide?
The InChIKey is TVKGEYRHZPTCGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O4/c1-2-3-11-18-12(14(17)22)13-15(19-11)21(16(23)20-13)8-4-5-9-10(6-8)25-7-24-9/h4-6H,2-3,7H2,1H3,(H2,17,22)(H,20,23).
What are the key properties of 9-(1,3-benzodioxol-5-yl)-8-oxo-2-propyl-7H-purine-6-carboxamide?
9-(1,3-benzodioxol-5-yl)-8-oxo-2-propyl-7H-purine-6-carboxamide has a molecular weight of 341.33 g/mol, XLogP of 0.89, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1,3-benzodioxol-5-yl)-8-oxo-2-propyl-7H-purine-6-carboxamide is sourced from PubChem (CID 7599504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).