8-(2-iodo-5-methoxyphenyl)sulfanyl-9-[3-(propan-2-ylamino)propyl]purin-6-amine;phosphoric acid

C18H26IN6O5PS — CID 11548874

IUPAC8-(2-iodo-5-methoxyphenyl)sulfanyl-9-[3-(propan-2-ylamino)propyl]purin-6-amine;phosphoric acid
SMILESCOc1ccc(I)c(Sc2nc3c(N)ncnc3n2CCCNC(C)C)c1.O=P(O)(O)O
InChIInChI=1S/C18H23IN6OS.H3O4P/c1-11(2)21-7-4-8-25-17-15(16(20)22-10-23-17)24-18(25)27-14-9-12(26-3)5-6-13(14)19;1-5(2,3)4/h5-6,9-11,21H,4,7-8H2,1-3H3,(H2,20,22,23);(H3,1,2,3,4)
InChIKeyZUILNYGDGJBQBF-UHFFFAOYSA-N
MW596.39 g/mol
LogP2.63
Rot. Bonds8

About 8-(2-iodo-5-methoxyphenyl)sulfanyl-9-[3-(propan-2-ylamino)propyl]purin-6-amine;phosphoric acid

8-(2-iodo-5-methoxyphenyl)sulfanyl-9-[3-(propan-2-ylamino)propyl]purin-6-amine;phosphoric acid (PubChem CID 11548874) has the molecular formula C18H26IN6O5PS and a molecular weight of 596.39 g/mol. Its IUPAC name is 8-(2-iodo-5-methoxyphenyl)sulfanyl-9-[3-(propan-2-ylamino)propyl]purin-6-amine;phosphoric acid.

Molecular Properties

Compound Name8-(2-iodo-5-methoxyphenyl)sulfanyl-9-[3-(propan-2-ylamino)propyl]purin-6-amine;phosphoric acid
PubChem CID11548874
Molecular FormulaC18H26IN6O5PS
Molecular Weight596.39 g/mol
Exact Mass596.05
IUPAC Name8-(2-iodo-5-methoxyphenyl)sulfanyl-9-[3-(propan-2-ylamino)propyl]purin-6-amine;phosphoric acid
SMILESCOc1ccc(I)c(Sc2nc3c(N)ncnc3n2CCCNC(C)C)c1.O=P(O)(O)O
InChIInChI=1S/C18H23IN6OS.H3O4P/c1-11(2)21-7-4-8-25-17-15(16(20)22-10-23-17)24-18(25)27-14-9-12(26-3)5-6-13(14)19;1-5(2,3)4/h5-6,9-11,21H,4,7-8H2,1-3H3,(H2,20,22,23);(H3,1,2,3,4)
InChIKeyZUILNYGDGJBQBF-UHFFFAOYSA-N
XLogP2.63
TPSA168.64 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.39
LogP ≤ 52.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(2-iodo-5-methoxyphenyl)sulfanyl-9-[3-(propan-2-ylamino)propyl]purin-6-amine;phosphoric acid?
The IUPAC name of 8-(2-iodo-5-methoxyphenyl)sulfanyl-9-[3-(propan-2-ylamino)propyl]purin-6-amine;phosphoric acid (CID 11548874) is 8-(2-iodo-5-methoxyphenyl)sulfanyl-9-[3-(propan-2-ylamino)propyl]purin-6-amine;phosphoric acid.
What is the SMILES notation for 8-(2-iodo-5-methoxyphenyl)sulfanyl-9-[3-(propan-2-ylamino)propyl]purin-6-amine;phosphoric acid?
The canonical SMILES for 8-(2-iodo-5-methoxyphenyl)sulfanyl-9-[3-(propan-2-ylamino)propyl]purin-6-amine;phosphoric acid is COc1ccc(I)c(Sc2nc3c(N)ncnc3n2CCCNC(C)C)c1.O=P(O)(O)O.
What is the InChIKey of 8-(2-iodo-5-methoxyphenyl)sulfanyl-9-[3-(propan-2-ylamino)propyl]purin-6-amine;phosphoric acid?
The InChIKey is ZUILNYGDGJBQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23IN6OS.H3O4P/c1-11(2)21-7-4-8-25-17-15(16(20)22-10-23-17)24-18(25)27-14-9-12(26-3)5-6-13(14)19;1-5(2,3)4/h5-6,9-11,21H,4,7-8H2,1-3H3,(H2,20,22,23);(H3,1,2,3,4).
What are the key properties of 8-(2-iodo-5-methoxyphenyl)sulfanyl-9-[3-(propan-2-ylamino)propyl]purin-6-amine;phosphoric acid?
8-(2-iodo-5-methoxyphenyl)sulfanyl-9-[3-(propan-2-ylamino)propyl]purin-6-amine;phosphoric acid has a molecular weight of 596.39 g/mol, XLogP of 2.63, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-iodo-5-methoxyphenyl)sulfanyl-9-[3-(propan-2-ylamino)propyl]purin-6-amine;phosphoric acid is sourced from PubChem (CID 11548874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).