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

C19H22FIN8O5S — CID 59708887

IUPAC3-[[(Z)-2-amino-3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]prop-1-enyl]amino]propyl sulfamate
SMILESN/C(=C\NCCCOS(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/h4,6-7,25H,1-3,5,8-9,22H2,(H2,23,27,28)(H2,24,30,31)/b11-7-
InChIKeyPENZNPLOGFWSQQ-XFFZJAGNSA-N
MW620.40 g/mol
LogP0.47
Rot. Bonds10

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

3-[[(Z)-2-amino-3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]prop-1-enyl]amino]propyl sulfamate (PubChem CID 59708887) has the molecular formula C19H22FIN8O5S and a molecular weight of 620.40 g/mol. Its IUPAC name is 3-[[(Z)-2-amino-3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]prop-1-enyl]amino]propyl sulfamate.

Molecular Properties

Compound Name3-[[(Z)-2-amino-3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]prop-1-enyl]amino]propyl sulfamate
PubChem CID59708887
Molecular FormulaC19H22FIN8O5S
Molecular Weight620.40 g/mol
Exact Mass620.05
IUPAC Name3-[[(Z)-2-amino-3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]prop-1-enyl]amino]propyl sulfamate
SMILESN/C(=C\NCCCOS(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/h4,6-7,25H,1-3,5,8-9,22H2,(H2,23,27,28)(H2,24,30,31)/b11-7-
InChIKeyPENZNPLOGFWSQQ-XFFZJAGNSA-N
XLogP0.47
TPSA195.52 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.40
LogP ≤ 50.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3-[[(Z)-2-amino-3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]prop-1-enyl]amino]propyl sulfamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(Z)-2-amino-3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]prop-1-enyl]amino]propyl sulfamate?
The IUPAC name of 3-[[(Z)-2-amino-3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]prop-1-enyl]amino]propyl sulfamate (CID 59708887) is 3-[[(Z)-2-amino-3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]prop-1-enyl]amino]propyl sulfamate.
What is the SMILES notation for 3-[[(Z)-2-amino-3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]prop-1-enyl]amino]propyl sulfamate?
The canonical SMILES for 3-[[(Z)-2-amino-3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]prop-1-enyl]amino]propyl sulfamate is N/C(=C\NCCCOS(N)(=O)=O)Cn1c(Cc2cc3c(cc2I)OCO3)nc2c(N)nc(F)nc21.
What is the InChIKey of 3-[[(Z)-2-amino-3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]prop-1-enyl]amino]propyl sulfamate?
The InChIKey is PENZNPLOGFWSQQ-XFFZJAGNSA-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/h4,6-7,25H,1-3,5,8-9,22H2,(H2,23,27,28)(H2,24,30,31)/b11-7-.
What are the key properties of 3-[[(Z)-2-amino-3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]prop-1-enyl]amino]propyl sulfamate?
3-[[(Z)-2-amino-3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]prop-1-enyl]amino]propyl sulfamate has a molecular weight of 620.40 g/mol, XLogP of 0.47, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(Z)-2-amino-3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]prop-1-enyl]amino]propyl sulfamate is sourced from PubChem (CID 59708887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).