2-[3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]propyl-propan-2-ylamino]ethanol

C21H26FIN6O3 — CID 130350662

IUPAC2-[3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]propyl-propan-2-ylamino]ethanol
SMILESCC(C)N(CCO)CCCn1c(Cc2cc3c(cc2I)OCO3)nc2c(N)nc(F)nc21
InChIInChI=1S/C21H26FIN6O3/c1-12(2)28(6-7-30)4-3-5-29-17(25-18-19(24)26-21(22)27-20(18)29)9-13-8-15-16(10-14(13)23)32-11-31-15/h8,10,12,30H,3-7,9,11H2,1-2H3,(H2,24,26,27)
InChIKeyARBINDGPQQNROT-UHFFFAOYSA-N
MW556.38 g/mol
LogP2.56
Rot. Bonds9

About 2-[3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]propyl-propan-2-ylamino]ethanol

2-[3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]propyl-propan-2-ylamino]ethanol (PubChem CID 130350662) has the molecular formula C21H26FIN6O3 and a molecular weight of 556.38 g/mol. Its IUPAC name is 2-[3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]propyl-propan-2-ylamino]ethanol.

Molecular Properties

Compound Name2-[3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]propyl-propan-2-ylamino]ethanol
PubChem CID130350662
Molecular FormulaC21H26FIN6O3
Molecular Weight556.38 g/mol
Exact Mass556.11
IUPAC Name2-[3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]propyl-propan-2-ylamino]ethanol
SMILESCC(C)N(CCO)CCCn1c(Cc2cc3c(cc2I)OCO3)nc2c(N)nc(F)nc21
InChIInChI=1S/C21H26FIN6O3/c1-12(2)28(6-7-30)4-3-5-29-17(25-18-19(24)26-21(22)27-20(18)29)9-13-8-15-16(10-14(13)23)32-11-31-15/h8,10,12,30H,3-7,9,11H2,1-2H3,(H2,24,26,27)
InChIKeyARBINDGPQQNROT-UHFFFAOYSA-N
XLogP2.56
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.38
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]propyl-propan-2-ylamino]ethanol?
The IUPAC name of 2-[3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]propyl-propan-2-ylamino]ethanol (CID 130350662) is 2-[3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]propyl-propan-2-ylamino]ethanol.
What is the SMILES notation for 2-[3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]propyl-propan-2-ylamino]ethanol?
The canonical SMILES for 2-[3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]propyl-propan-2-ylamino]ethanol is CC(C)N(CCO)CCCn1c(Cc2cc3c(cc2I)OCO3)nc2c(N)nc(F)nc21.
What is the InChIKey of 2-[3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]propyl-propan-2-ylamino]ethanol?
The InChIKey is ARBINDGPQQNROT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FIN6O3/c1-12(2)28(6-7-30)4-3-5-29-17(25-18-19(24)26-21(22)27-20(18)29)9-13-8-15-16(10-14(13)23)32-11-31-15/h8,10,12,30H,3-7,9,11H2,1-2H3,(H2,24,26,27).
What are the key properties of 2-[3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]propyl-propan-2-ylamino]ethanol?
2-[3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]propyl-propan-2-ylamino]ethanol has a molecular weight of 556.38 g/mol, XLogP of 2.56, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]propyl-propan-2-ylamino]ethanol is sourced from PubChem (CID 130350662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).