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

C20H25FIN7O5S — CID 25262864

IUPAC2-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl-propan-2-ylamino]ethyl sulfamate
SMILESCC(C)N(CCOS(N)(=O)=O)CCn1c(Cc2cc3c(cc2I)OCO3)nc2c(N)nc(F)nc21
InChIInChI=1S/C20H25FIN7O5S/c1-11(2)28(5-6-34-35(24,30)31)3-4-29-16(25-17-18(23)26-20(21)27-19(17)29)8-12-7-14-15(9-13(12)22)33-10-32-14/h7,9,11H,3-6,8,10H2,1-2H3,(H2,23,26,27)(H2,24,30,31)
InChIKeyCWSHKZXCCALQIP-UHFFFAOYSA-N
MW621.43 g/mol
LogP1.40
Rot. Bonds10

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

2-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl-propan-2-ylamino]ethyl sulfamate (PubChem CID 25262864) has the molecular formula C20H25FIN7O5S and a molecular weight of 621.43 g/mol. Its IUPAC name is 2-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl-propan-2-ylamino]ethyl sulfamate.

Molecular Properties

Compound Name2-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl-propan-2-ylamino]ethyl sulfamate
PubChem CID25262864
Molecular FormulaC20H25FIN7O5S
Molecular Weight621.43 g/mol
Exact Mass621.07
IUPAC Name2-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl-propan-2-ylamino]ethyl sulfamate
SMILESCC(C)N(CCOS(N)(=O)=O)CCn1c(Cc2cc3c(cc2I)OCO3)nc2c(N)nc(F)nc21
InChIInChI=1S/C20H25FIN7O5S/c1-11(2)28(5-6-34-35(24,30)31)3-4-29-16(25-17-18(23)26-20(21)27-19(17)29)8-12-7-14-15(9-13(12)22)33-10-32-14/h7,9,11H,3-6,8,10H2,1-2H3,(H2,23,26,27)(H2,24,30,31)
InChIKeyCWSHKZXCCALQIP-UHFFFAOYSA-N
XLogP1.40
TPSA160.71 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.43
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl-propan-2-ylamino]ethyl sulfamate?
The IUPAC name of 2-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl-propan-2-ylamino]ethyl sulfamate (CID 25262864) is 2-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl-propan-2-ylamino]ethyl sulfamate.
What is the SMILES notation for 2-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl-propan-2-ylamino]ethyl sulfamate?
The canonical SMILES for 2-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl-propan-2-ylamino]ethyl sulfamate is CC(C)N(CCOS(N)(=O)=O)CCn1c(Cc2cc3c(cc2I)OCO3)nc2c(N)nc(F)nc21.
What is the InChIKey of 2-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl-propan-2-ylamino]ethyl sulfamate?
The InChIKey is CWSHKZXCCALQIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FIN7O5S/c1-11(2)28(5-6-34-35(24,30)31)3-4-29-16(25-17-18(23)26-20(21)27-19(17)29)8-12-7-14-15(9-13(12)22)33-10-32-14/h7,9,11H,3-6,8,10H2,1-2H3,(H2,23,26,27)(H2,24,30,31).
What are the key properties of 2-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl-propan-2-ylamino]ethyl sulfamate?
2-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl-propan-2-ylamino]ethyl sulfamate has a molecular weight of 621.43 g/mol, XLogP of 1.40, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl-propan-2-ylamino]ethyl sulfamate is sourced from PubChem (CID 25262864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).