9-(3-aminopropyl)-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine

C19H19N7O3S — CID 67115782

IUPAC9-(3-aminopropyl)-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine
SMILESCc1cnc(-c2cc3c(cc2Sc2nc4c(N)ncnc4n2CCCN)OCO3)o1
InChIInChI=1S/C19H19N7O3S/c1-10-7-22-18(29-10)11-5-12-13(28-9-27-12)6-14(11)30-19-25-15-16(21)23-8-24-17(15)26(19)4-2-3-20/h5-8H,2-4,9,20H2,1H3,(H2,21,23,24)
InChIKeyJNTKGRLJXXBCSQ-UHFFFAOYSA-N
MW425.47 g/mol
LogP2.60
Rot. Bonds6

About 9-(3-aminopropyl)-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine

9-(3-aminopropyl)-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine (PubChem CID 67115782) has the molecular formula C19H19N7O3S and a molecular weight of 425.47 g/mol. Its IUPAC name is 9-(3-aminopropyl)-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine.

Molecular Properties

Compound Name9-(3-aminopropyl)-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine
PubChem CID67115782
Molecular FormulaC19H19N7O3S
Molecular Weight425.47 g/mol
Exact Mass425.13
IUPAC Name9-(3-aminopropyl)-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine
SMILESCc1cnc(-c2cc3c(cc2Sc2nc4c(N)ncnc4n2CCCN)OCO3)o1
InChIInChI=1S/C19H19N7O3S/c1-10-7-22-18(29-10)11-5-12-13(28-9-27-12)6-14(11)30-19-25-15-16(21)23-8-24-17(15)26(19)4-2-3-20/h5-8H,2-4,9,20H2,1H3,(H2,21,23,24)
InChIKeyJNTKGRLJXXBCSQ-UHFFFAOYSA-N
XLogP2.60
TPSA140.13 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.47
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 9-(3-aminopropyl)-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine?
The IUPAC name of 9-(3-aminopropyl)-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine (CID 67115782) is 9-(3-aminopropyl)-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine.
What is the SMILES notation for 9-(3-aminopropyl)-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine?
The canonical SMILES for 9-(3-aminopropyl)-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine is Cc1cnc(-c2cc3c(cc2Sc2nc4c(N)ncnc4n2CCCN)OCO3)o1.
What is the InChIKey of 9-(3-aminopropyl)-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine?
The InChIKey is JNTKGRLJXXBCSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N7O3S/c1-10-7-22-18(29-10)11-5-12-13(28-9-27-12)6-14(11)30-19-25-15-16(21)23-8-24-17(15)26(19)4-2-3-20/h5-8H,2-4,9,20H2,1H3,(H2,21,23,24).
What are the key properties of 9-(3-aminopropyl)-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine?
9-(3-aminopropyl)-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine has a molecular weight of 425.47 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-aminopropyl)-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine is sourced from PubChem (CID 67115782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).