8-[(6-(131I)iodo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine

C19H23IN6O2S — CID 90364119

IUPAC8-[(6-(131I)iodo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine
SMILESCC(C)NCCCn1c(Sc2cc3c(cc2[131I])OCCO3)nc2c(N)ncnc21
InChIInChI=1S/C19H23IN6O2S/c1-11(2)22-4-3-5-26-18-16(17(21)23-10-24-18)25-19(26)29-15-9-14-13(8-12(15)20)27-6-7-28-14/h8-11,22H,3-7H2,1-2H3,(H2,21,23,24)/i20+4
InChIKeyOGVPPEHQZFHZET-URWOLLDTSA-N
MW530.41 g/mol
LogP3.32
Rot. Bonds7

About 8-[(6-(131I)iodo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine

8-[(6-(131I)iodo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine (PubChem CID 90364119) has the molecular formula C19H23IN6O2S and a molecular weight of 530.41 g/mol. Its IUPAC name is 8-[(6-(131I)iodo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine.

Molecular Properties

Compound Name8-[(6-(131I)iodo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine
PubChem CID90364119
Molecular FormulaC19H23IN6O2S
Molecular Weight530.41 g/mol
Exact Mass530.07
IUPAC Name8-[(6-(131I)iodo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine
SMILESCC(C)NCCCn1c(Sc2cc3c(cc2[131I])OCCO3)nc2c(N)ncnc21
InChIInChI=1S/C19H23IN6O2S/c1-11(2)22-4-3-5-26-18-16(17(21)23-10-24-18)25-19(26)29-15-9-14-13(8-12(15)20)27-6-7-28-14/h8-11,22H,3-7H2,1-2H3,(H2,21,23,24)/i20+4
InChIKeyOGVPPEHQZFHZET-URWOLLDTSA-N
XLogP3.32
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.41
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[(6-(131I)iodo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine?
The IUPAC name of 8-[(6-(131I)iodo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine (CID 90364119) is 8-[(6-(131I)iodo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine.
What is the SMILES notation for 8-[(6-(131I)iodo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine?
The canonical SMILES for 8-[(6-(131I)iodo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine is CC(C)NCCCn1c(Sc2cc3c(cc2[131I])OCCO3)nc2c(N)ncnc21.
What is the InChIKey of 8-[(6-(131I)iodo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine?
The InChIKey is OGVPPEHQZFHZET-URWOLLDTSA-N. The full InChI is InChI=1S/C19H23IN6O2S/c1-11(2)22-4-3-5-26-18-16(17(21)23-10-24-18)25-19(26)29-15-9-14-13(8-12(15)20)27-6-7-28-14/h8-11,22H,3-7H2,1-2H3,(H2,21,23,24)/i20+4.
What are the key properties of 8-[(6-(131I)iodo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine?
8-[(6-(131I)iodo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine has a molecular weight of 530.41 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(6-(131I)iodo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine is sourced from PubChem (CID 90364119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).