9-(3-aminopropyl)-8-[[7-(1,3-oxazol-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-6-amine

C19H19N7O3S — CID 67115554

IUPAC9-(3-aminopropyl)-8-[[7-(1,3-oxazol-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-6-amine
SMILESNCCCn1c(Sc2cc3c(cc2-c2ncco2)OCCO3)nc2c(N)ncnc21
InChIInChI=1S/C19H19N7O3S/c20-2-1-4-26-17-15(16(21)23-10-24-17)25-19(26)30-14-9-13-12(27-6-7-28-13)8-11(14)18-22-3-5-29-18/h3,5,8-10H,1-2,4,6-7,20H2,(H2,21,23,24)
InChIKeyOBHKMOVLXNEVFZ-UHFFFAOYSA-N
MW425.47 g/mol
LogP2.33
Rot. Bonds6

About 9-(3-aminopropyl)-8-[[7-(1,3-oxazol-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-6-amine

9-(3-aminopropyl)-8-[[7-(1,3-oxazol-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-6-amine (PubChem CID 67115554) has the molecular formula C19H19N7O3S and a molecular weight of 425.47 g/mol. Its IUPAC name is 9-(3-aminopropyl)-8-[[7-(1,3-oxazol-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-6-amine.

Molecular Properties

Compound Name9-(3-aminopropyl)-8-[[7-(1,3-oxazol-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-6-amine
PubChem CID67115554
Molecular FormulaC19H19N7O3S
Molecular Weight425.47 g/mol
Exact Mass425.13
IUPAC Name9-(3-aminopropyl)-8-[[7-(1,3-oxazol-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-6-amine
SMILESNCCCn1c(Sc2cc3c(cc2-c2ncco2)OCCO3)nc2c(N)ncnc21
InChIInChI=1S/C19H19N7O3S/c20-2-1-4-26-17-15(16(21)23-10-24-17)25-19(26)30-14-9-13-12(27-6-7-28-13)8-11(14)18-22-3-5-29-18/h3,5,8-10H,1-2,4,6-7,20H2,(H2,21,23,24)
InChIKeyOBHKMOVLXNEVFZ-UHFFFAOYSA-N
XLogP2.33
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 ≤ 52.33
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-[[7-(1,3-oxazol-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-6-amine?
The IUPAC name of 9-(3-aminopropyl)-8-[[7-(1,3-oxazol-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-6-amine (CID 67115554) is 9-(3-aminopropyl)-8-[[7-(1,3-oxazol-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-6-amine.
What is the SMILES notation for 9-(3-aminopropyl)-8-[[7-(1,3-oxazol-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-6-amine?
The canonical SMILES for 9-(3-aminopropyl)-8-[[7-(1,3-oxazol-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-6-amine is NCCCn1c(Sc2cc3c(cc2-c2ncco2)OCCO3)nc2c(N)ncnc21.
What is the InChIKey of 9-(3-aminopropyl)-8-[[7-(1,3-oxazol-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-6-amine?
The InChIKey is OBHKMOVLXNEVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N7O3S/c20-2-1-4-26-17-15(16(21)23-10-24-17)25-19(26)30-14-9-13-12(27-6-7-28-13)8-11(14)18-22-3-5-29-18/h3,5,8-10H,1-2,4,6-7,20H2,(H2,21,23,24).
What are the key properties of 9-(3-aminopropyl)-8-[[7-(1,3-oxazol-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-6-amine?
9-(3-aminopropyl)-8-[[7-(1,3-oxazol-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-6-amine has a molecular weight of 425.47 g/mol, XLogP of 2.33, 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-[[7-(1,3-oxazol-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-6-amine is sourced from PubChem (CID 67115554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).