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

C19H22FIN8O5S — CID 90836218

IUPAC3-[[3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]-2-iminopropyl]amino]propyl sulfamate
SMILES[H]/N=C(\CNCCCOS(N)(=O)=O)Cn1c(Cc2cc3c(cc2I)OCO3)nc2c(N)nc(F)nc21
InChIInChI=1S/C19H22FIN8O5S/c20-19-27-17(23)16-18(28-19)29(8-11(22)7-25-2-1-3-34-35(24,30)31)15(26-16)5-10-4-13-14(6-12(10)21)33-9-32-13/h4,6,22,25H,1-3,5,7-9H2,(H2,23,27,28)(H2,24,30,31)/b22-11+
InChIKeyRUPSHROINALAFU-SSDVNMTOSA-N
MW620.41 g/mol
LogP0.69
Rot. Bonds11

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

3-[[3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]-2-iminopropyl]amino]propyl sulfamate (PubChem CID 90836218) has the molecular formula C19H22FIN8O5S and a molecular weight of 620.41 g/mol. Its IUPAC name is 3-[[3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]-2-iminopropyl]amino]propyl sulfamate.

Molecular Properties

Compound Name3-[[3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]-2-iminopropyl]amino]propyl sulfamate
PubChem CID90836218
Molecular FormulaC19H22FIN8O5S
Molecular Weight620.41 g/mol
Exact Mass620.05
IUPAC Name3-[[3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]-2-iminopropyl]amino]propyl sulfamate
SMILES[H]/N=C(\CNCCCOS(N)(=O)=O)Cn1c(Cc2cc3c(cc2I)OCO3)nc2c(N)nc(F)nc21
InChIInChI=1S/C19H22FIN8O5S/c20-19-27-17(23)16-18(28-19)29(8-11(22)7-25-2-1-3-34-35(24,30)31)15(26-16)5-10-4-13-14(6-12(10)21)33-9-32-13/h4,6,22,25H,1-3,5,7-9H2,(H2,23,27,28)(H2,24,30,31)/b22-11+
InChIKeyRUPSHROINALAFU-SSDVNMTOSA-N
XLogP0.69
TPSA193.35 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.41
LogP ≤ 50.69
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
N~6~-[2-(3,4-dimethoxyphenyl)ethyl]-9H-purine-2,6-diamine
CID 16409604
2-Fluoro-8-(6-bromo-benzo[1,3]dioxol-5-ylmethyl)-9-(pent-4-ynyl)adenine
CID 11539274
2-Fluoro-8-(6-iodo-benzo[1,3]dioxol-5-ylmethyl)-9-(pent-4-ynyl)adenine
CID 11627094
2-Fluoro-8-(6-chloro-benzo[1,3]dioxol-5-ylmethyl)-9-(pent-4-ynyl)adenine
CID 11661053
(2R)-2-[[6-(1,3-benzodioxol-5-ylmethylamino)-9-propan-2-ylpurin-2-yl]amino]-3-methylbutan-1-ol
CID 53788948
Benzo[1,3]dioxol-5-ylmethyl-(3-benzyl-5-methyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl)-amine
CID 650840
N-[2-(3,4-dimethoxyphenyl)ethyl]-9H-purin-6-amine
CID 756683
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7H-purine
CID 2155099

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]-2-iminopropyl]amino]propyl sulfamate?
The IUPAC name of 3-[[3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]-2-iminopropyl]amino]propyl sulfamate (CID 90836218) is 3-[[3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]-2-iminopropyl]amino]propyl sulfamate.
What is the SMILES notation for 3-[[3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]-2-iminopropyl]amino]propyl sulfamate?
The canonical SMILES for 3-[[3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]-2-iminopropyl]amino]propyl sulfamate is [H]/N=C(\CNCCCOS(N)(=O)=O)Cn1c(Cc2cc3c(cc2I)OCO3)nc2c(N)nc(F)nc21.
What is the InChIKey of 3-[[3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]-2-iminopropyl]amino]propyl sulfamate?
The InChIKey is RUPSHROINALAFU-SSDVNMTOSA-N. The full InChI is InChI=1S/C19H22FIN8O5S/c20-19-27-17(23)16-18(28-19)29(8-11(22)7-25-2-1-3-34-35(24,30)31)15(26-16)5-10-4-13-14(6-12(10)21)33-9-32-13/h4,6,22,25H,1-3,5,7-9H2,(H2,23,27,28)(H2,24,30,31)/b22-11+.
What are the key properties of 3-[[3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]-2-iminopropyl]amino]propyl sulfamate?
3-[[3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]-2-iminopropyl]amino]propyl sulfamate has a molecular weight of 620.41 g/mol, XLogP of 0.69, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]-2-iminopropyl]amino]propyl sulfamate is sourced from PubChem (CID 90836218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).