N-(1,3-benzodioxol-5-ylmethyl)-7H-purin-6-amine

C13H11N5O2 — CID 909067

IUPACN-(1,3-benzodioxol-5-ylmethyl)-7H-purin-6-amine
SMILESc1nc(NCc2ccc3c(c2)OCO3)c2[nH]cnc2n1
InChIInChI=1S/C13H11N5O2/c1-2-9-10(20-7-19-9)3-8(1)4-14-12-11-13(16-5-15-11)18-6-17-12/h1-3,5-6H,4,7H2,(H2,14,15,16,17,18)
InChIKeyYRSAPERCOVONIV-UHFFFAOYSA-N
MW269.26 g/mol
LogP1.69
Rot. Bonds3

About N-(1,3-benzodioxol-5-ylmethyl)-7H-purin-6-amine

N-(1,3-benzodioxol-5-ylmethyl)-7H-purin-6-amine (PubChem CID 909067) has the molecular formula C13H11N5O2 and a molecular weight of 269.26 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-7H-purin-6-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-7H-purin-6-amine
PubChem CID909067
Molecular FormulaC13H11N5O2
Molecular Weight269.26 g/mol
Exact Mass269.09
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-7H-purin-6-amine
SMILESc1nc(NCc2ccc3c(c2)OCO3)c2[nH]cnc2n1
InChIInChI=1S/C13H11N5O2/c1-2-9-10(20-7-19-9)3-8(1)4-14-12-11-13(16-5-15-11)18-6-17-12/h1-3,5-6H,4,7H2,(H2,14,15,16,17,18)
InChIKeyYRSAPERCOVONIV-UHFFFAOYSA-N
XLogP1.69
TPSA84.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-7H-purin-6-amine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-7H-purin-6-amine (CID 909067) is N-(1,3-benzodioxol-5-ylmethyl)-7H-purin-6-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-7H-purin-6-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-7H-purin-6-amine is c1nc(NCc2ccc3c(c2)OCO3)c2[nH]cnc2n1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-7H-purin-6-amine?
The InChIKey is YRSAPERCOVONIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O2/c1-2-9-10(20-7-19-9)3-8(1)4-14-12-11-13(16-5-15-11)18-6-17-12/h1-3,5-6H,4,7H2,(H2,14,15,16,17,18).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-7H-purin-6-amine?
N-(1,3-benzodioxol-5-ylmethyl)-7H-purin-6-amine has a molecular weight of 269.26 g/mol, XLogP of 1.69, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-7H-purin-6-amine is sourced from PubChem (CID 909067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).