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

C18H20FIN8O5S — CID 91032456

IUPAC2-[[3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]-2-iminopropyl]amino]ethyl sulfamate
SMILES[H]/N=C(\CNCCOS(N)(=O)=O)Cn1c(Cc2cc3c(cc2I)OCO3)nc2c(N)nc(F)nc21
InChIInChI=1S/C18H20FIN8O5S/c19-18-26-16(22)15-17(27-18)28(7-10(21)6-24-1-2-33-34(23,29)30)14(25-15)4-9-3-12-13(5-11(9)20)32-8-31-12/h3,5,21,24H,1-2,4,6-8H2,(H2,22,26,27)(H2,23,29,30)/b21-10+
InChIKeyXBRCOLIJGMAEEO-UFFVCSGVSA-N
MW606.38 g/mol
LogP0.30
Rot. Bonds10

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

2-[[3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]-2-iminopropyl]amino]ethyl sulfamate (PubChem CID 91032456) has the molecular formula C18H20FIN8O5S and a molecular weight of 606.38 g/mol. Its IUPAC name is 2-[[3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]-2-iminopropyl]amino]ethyl sulfamate.

Molecular Properties

Compound Name2-[[3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]-2-iminopropyl]amino]ethyl sulfamate
PubChem CID91032456
Molecular FormulaC18H20FIN8O5S
Molecular Weight606.38 g/mol
Exact Mass606.03
IUPAC Name2-[[3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]-2-iminopropyl]amino]ethyl sulfamate
SMILES[H]/N=C(\CNCCOS(N)(=O)=O)Cn1c(Cc2cc3c(cc2I)OCO3)nc2c(N)nc(F)nc21
InChIInChI=1S/C18H20FIN8O5S/c19-18-26-16(22)15-17(27-18)28(7-10(21)6-24-1-2-33-34(23,29)30)14(25-15)4-9-3-12-13(5-11(9)20)32-8-31-12/h3,5,21,24H,1-2,4,6-8H2,(H2,22,26,27)(H2,23,29,30)/b21-10+
InChIKeyXBRCOLIJGMAEEO-UFFVCSGVSA-N
XLogP0.30
TPSA193.35 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.38
LogP ≤ 50.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-{6-[(1,3-benzodioxol-5-ylmethyl)amino]-9-isopropyl-9H-purin-2-yl}-3-methylpent-1-yn-3-ol
CID 6538962
2-Fluoro-8-[(6-Iodo-1,3-Benzodioxol-5-Yl)methyl]-9-[3-(Isopropylamino)propyl]-9h-Purin-6-Amine
CID 11562562
8-Benzo(1,3)Dioxol-,5-Ylmethyl-9-Butyl-2-Fluoro-9h-Purin-6-Ylamine
CID 448976
8-Benzo[1,3]dioxol-,5-ylmethyl-9-butyl-9H-
CID 448968
2-Fluoro-8-(6-iodo-benzo[1,3]dioxol-5-ylmethyl)-9-(pent-4-ynyl)adenine
CID 11627094
(2R)-2-[[6-(1,3-benzodioxol-5-ylmethylamino)-9-propan-2-ylpurin-2-yl]amino]-3-methylbutan-1-ol
CID 53788948
Adenosine-derived inhibitor, 8
CID 25259721
Benzo[1,3]dioxol-5-ylmethyl-(3-benzyl-5-methyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl)-amine
CID 650840
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7H-purine
CID 2155099
[(2R)-1-[6-(1,3-benzodioxol-5-ylmethylamino)-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol
CID 10597689
N-(1,3-benzodioxol-5-ylmethyl)-2-[6-(benzylamino)purin-9-yl]acetamide
CID 44601535
4-(2-(benzo[d][1,3]dioxol-5-yl)-9H-purin-6-yl)morpholine
CID 46225307

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]-2-iminopropyl]amino]ethyl sulfamate?
The IUPAC name of 2-[[3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]-2-iminopropyl]amino]ethyl sulfamate (CID 91032456) is 2-[[3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]-2-iminopropyl]amino]ethyl sulfamate.
What is the SMILES notation for 2-[[3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]-2-iminopropyl]amino]ethyl sulfamate?
The canonical SMILES for 2-[[3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]-2-iminopropyl]amino]ethyl sulfamate is [H]/N=C(\CNCCOS(N)(=O)=O)Cn1c(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]-2-iminopropyl]amino]ethyl sulfamate?
The InChIKey is XBRCOLIJGMAEEO-UFFVCSGVSA-N. The full InChI is InChI=1S/C18H20FIN8O5S/c19-18-26-16(22)15-17(27-18)28(7-10(21)6-24-1-2-33-34(23,29)30)14(25-15)4-9-3-12-13(5-11(9)20)32-8-31-12/h3,5,21,24H,1-2,4,6-8H2,(H2,22,26,27)(H2,23,29,30)/b21-10+.
What are the key properties of 2-[[3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]-2-iminopropyl]amino]ethyl sulfamate?
2-[[3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]-2-iminopropyl]amino]ethyl sulfamate has a molecular weight of 606.38 g/mol, XLogP of 0.30, 10 rotatable bonds, 4 hydrogen bond donors, and 12 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]-2-iminopropyl]amino]ethyl sulfamate is sourced from PubChem (CID 91032456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).