[1-[4-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]but-2-ynyl]pyrrolidin-3-yl] sulfamate

C21H21FIN7O5S — CID 25260680

IUPAC[1-[4-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]but-2-ynyl]pyrrolidin-3-yl] sulfamate
SMILESNc1nc(F)nc2c1nc(Cc1cc3c(cc1I)OCO3)n2CC#CCN1CCC(OS(N)(=O)=O)C1
InChIInChI=1S/C21H21FIN7O5S/c22-21-27-19(24)18-20(28-21)30(5-2-1-4-29-6-3-13(10-29)35-36(25,31)32)17(26-18)8-12-7-15-16(9-14(12)23)34-11-33-15/h7,9,13H,3-6,8,10-11H2,(H2,24,27,28)(H2,25,31,32)
InChIKeyCWLKDMZNRGTYMK-UHFFFAOYSA-N
MW629.41 g/mol
LogP0.77
Rot. Bonds6

About [1-[4-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]but-2-ynyl]pyrrolidin-3-yl] sulfamate

[1-[4-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]but-2-ynyl]pyrrolidin-3-yl] sulfamate (PubChem CID 25260680) has the molecular formula C21H21FIN7O5S and a molecular weight of 629.41 g/mol. Its IUPAC name is [1-[4-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]but-2-ynyl]pyrrolidin-3-yl] sulfamate.

Molecular Properties

Compound Name[1-[4-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]but-2-ynyl]pyrrolidin-3-yl] sulfamate
PubChem CID25260680
Molecular FormulaC21H21FIN7O5S
Molecular Weight629.41 g/mol
Exact Mass629.04
IUPAC Name[1-[4-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]but-2-ynyl]pyrrolidin-3-yl] sulfamate
SMILESNc1nc(F)nc2c1nc(Cc1cc3c(cc1I)OCO3)n2CC#CCN1CCC(OS(N)(=O)=O)C1
InChIInChI=1S/C21H21FIN7O5S/c22-21-27-19(24)18-20(28-21)30(5-2-1-4-29-6-3-13(10-29)35-36(25,31)32)17(26-18)8-12-7-15-16(9-14(12)23)34-11-33-15/h7,9,13H,3-6,8,10-11H2,(H2,24,27,28)(H2,25,31,32)
InChIKeyCWLKDMZNRGTYMK-UHFFFAOYSA-N
XLogP0.77
TPSA160.71 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.41
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[4-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]but-2-ynyl]pyrrolidin-3-yl] sulfamate?
The IUPAC name of [1-[4-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]but-2-ynyl]pyrrolidin-3-yl] sulfamate (CID 25260680) is [1-[4-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]but-2-ynyl]pyrrolidin-3-yl] sulfamate.
What is the SMILES notation for [1-[4-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]but-2-ynyl]pyrrolidin-3-yl] sulfamate?
The canonical SMILES for [1-[4-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]but-2-ynyl]pyrrolidin-3-yl] sulfamate is Nc1nc(F)nc2c1nc(Cc1cc3c(cc1I)OCO3)n2CC#CCN1CCC(OS(N)(=O)=O)C1.
What is the InChIKey of [1-[4-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]but-2-ynyl]pyrrolidin-3-yl] sulfamate?
The InChIKey is CWLKDMZNRGTYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FIN7O5S/c22-21-27-19(24)18-20(28-21)30(5-2-1-4-29-6-3-13(10-29)35-36(25,31)32)17(26-18)8-12-7-15-16(9-14(12)23)34-11-33-15/h7,9,13H,3-6,8,10-11H2,(H2,24,27,28)(H2,25,31,32).
What are the key properties of [1-[4-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]but-2-ynyl]pyrrolidin-3-yl] sulfamate?
[1-[4-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]but-2-ynyl]pyrrolidin-3-yl] sulfamate has a molecular weight of 629.41 g/mol, XLogP of 0.77, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]but-2-ynyl]pyrrolidin-3-yl] sulfamate is sourced from PubChem (CID 25260680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).