9-[4-[[6-ethenyl-5-[(Z)-prop-1-enyl]-4H-1,3,2-dioxaphosphinin-2-yl]oxy]-3-methoxybutyl]-2-fluoropurin-6-amine

C18H23FN5O4P — CID 164882315

IUPAC9-[4-[[6-ethenyl-5-[(Z)-prop-1-enyl]-4H-1,3,2-dioxaphosphinin-2-yl]oxy]-3-methoxybutyl]-2-fluoropurin-6-amine
SMILESC=CC1=C(/C=C\C)COP(OCC(CCn2cnc3c(N)nc(F)nc32)OC)O1
InChIInChI=1S/C18H23FN5O4P/c1-4-6-12-9-26-29(28-14(12)5-2)27-10-13(25-3)7-8-24-11-21-15-16(20)22-18(19)23-17(15)24/h4-6,11,13H,2,7-10H2,1,3H3,(H2,20,22,23)/b6-4-
InChIKeyGAECAEVFIVCRPM-XQRVVYSFSA-N
MW423.39 g/mol
LogP3.26
Rot. Bonds9

About 9-[4-[[6-ethenyl-5-[(Z)-prop-1-enyl]-4H-1,3,2-dioxaphosphinin-2-yl]oxy]-3-methoxybutyl]-2-fluoropurin-6-amine

9-[4-[[6-ethenyl-5-[(Z)-prop-1-enyl]-4H-1,3,2-dioxaphosphinin-2-yl]oxy]-3-methoxybutyl]-2-fluoropurin-6-amine (PubChem CID 164882315) has the molecular formula C18H23FN5O4P and a molecular weight of 423.39 g/mol. Its IUPAC name is 9-[4-[[6-ethenyl-5-[(Z)-prop-1-enyl]-4H-1,3,2-dioxaphosphinin-2-yl]oxy]-3-methoxybutyl]-2-fluoropurin-6-amine.

Molecular Properties

Compound Name9-[4-[[6-ethenyl-5-[(Z)-prop-1-enyl]-4H-1,3,2-dioxaphosphinin-2-yl]oxy]-3-methoxybutyl]-2-fluoropurin-6-amine
PubChem CID164882315
Molecular FormulaC18H23FN5O4P
Molecular Weight423.39 g/mol
Exact Mass423.15
IUPAC Name9-[4-[[6-ethenyl-5-[(Z)-prop-1-enyl]-4H-1,3,2-dioxaphosphinin-2-yl]oxy]-3-methoxybutyl]-2-fluoropurin-6-amine
SMILESC=CC1=C(/C=C\C)COP(OCC(CCn2cnc3c(N)nc(F)nc32)OC)O1
InChIInChI=1S/C18H23FN5O4P/c1-4-6-12-9-26-29(28-14(12)5-2)27-10-13(25-3)7-8-24-11-21-15-16(20)22-18(19)23-17(15)24/h4-6,11,13H,2,7-10H2,1,3H3,(H2,20,22,23)/b6-4-
InChIKeyGAECAEVFIVCRPM-XQRVVYSFSA-N
XLogP3.26
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.39
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 9-[4-[[6-ethenyl-5-[(Z)-prop-1-enyl]-4H-1,3,2-dioxaphosphinin-2-yl]oxy]-3-methoxybutyl]-2-fluoropurin-6-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[2-fluoro-6-[(5-oxooxolane-2-carbonyl)amino]purin-9-yl]-2-methoxybutyl] bicyclo[2.2.2]octane-1-carboxylate
CID 166754577
2-fluoro-9-[2-(1-methylsulfonylpiperidin-3-yl)ethyl]purin-6-amine
CID 142789940
ethane;2-fluoro-9-methylpurin-6-amine
CID 169190539
5-(6-amino-2-fluoropurin-9-yl)-4-methoxyhexane-2,3-diol
CID 166922439
[4-(2-amino-6-chloropurin-9-yl)-2-methoxybutyl] 2-amino-3-methylbutanoate
CID 164881878
N-[9-(4-amino-3-methoxybutyl)-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 153344791
[4-(2-amino-6-ethoxypurin-9-yl)-2-methoxybutyl] 2-amino-3-methylbutanoate
CID 164881903
[4-[2-fluoro-6-[(5-oxooxolane-2-carbonyl)amino]purin-9-yl]-2-methoxybutyl] 2-(hexadecanoyloxymethyl)benzoate
CID 166754260
1-[4-(4H-1,3,2-benzodioxaphosphinin-2-yloxy)-3-methoxybutyl]-5-(hydroxymethyl)-4-sulfanylidenepyrimidin-2-one
CID 156804174
9-(3,4-dimethoxybutyl)-N-methylpurin-6-amine
CID 164882038
[2-[(1S)-2-(6-amino-2-fluoropurin-9-yl)-1-(4-butylcyclohexanecarbonyl)oxyethyl]-2-methoxybut-3-ynyl] 4-butylcyclohexane-1-carboxylate
CID 170070219
N'-[4-(6-aminopurin-9-yl)-2-methoxybutyl]-N,N'-dimethylethane-1,2-diamine
CID 144572072

Frequently Asked Questions

What is the IUPAC name of 9-[4-[[6-ethenyl-5-[(Z)-prop-1-enyl]-4H-1,3,2-dioxaphosphinin-2-yl]oxy]-3-methoxybutyl]-2-fluoropurin-6-amine?
The IUPAC name of 9-[4-[[6-ethenyl-5-[(Z)-prop-1-enyl]-4H-1,3,2-dioxaphosphinin-2-yl]oxy]-3-methoxybutyl]-2-fluoropurin-6-amine (CID 164882315) is 9-[4-[[6-ethenyl-5-[(Z)-prop-1-enyl]-4H-1,3,2-dioxaphosphinin-2-yl]oxy]-3-methoxybutyl]-2-fluoropurin-6-amine.
What is the SMILES notation for 9-[4-[[6-ethenyl-5-[(Z)-prop-1-enyl]-4H-1,3,2-dioxaphosphinin-2-yl]oxy]-3-methoxybutyl]-2-fluoropurin-6-amine?
The canonical SMILES for 9-[4-[[6-ethenyl-5-[(Z)-prop-1-enyl]-4H-1,3,2-dioxaphosphinin-2-yl]oxy]-3-methoxybutyl]-2-fluoropurin-6-amine is C=CC1=C(/C=C\C)COP(OCC(CCn2cnc3c(N)nc(F)nc32)OC)O1.
What is the InChIKey of 9-[4-[[6-ethenyl-5-[(Z)-prop-1-enyl]-4H-1,3,2-dioxaphosphinin-2-yl]oxy]-3-methoxybutyl]-2-fluoropurin-6-amine?
The InChIKey is GAECAEVFIVCRPM-XQRVVYSFSA-N. The full InChI is InChI=1S/C18H23FN5O4P/c1-4-6-12-9-26-29(28-14(12)5-2)27-10-13(25-3)7-8-24-11-21-15-16(20)22-18(19)23-17(15)24/h4-6,11,13H,2,7-10H2,1,3H3,(H2,20,22,23)/b6-4-.
What are the key properties of 9-[4-[[6-ethenyl-5-[(Z)-prop-1-enyl]-4H-1,3,2-dioxaphosphinin-2-yl]oxy]-3-methoxybutyl]-2-fluoropurin-6-amine?
9-[4-[[6-ethenyl-5-[(Z)-prop-1-enyl]-4H-1,3,2-dioxaphosphinin-2-yl]oxy]-3-methoxybutyl]-2-fluoropurin-6-amine has a molecular weight of 423.39 g/mol, XLogP of 3.26, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[[6-ethenyl-5-[(Z)-prop-1-enyl]-4H-1,3,2-dioxaphosphinin-2-yl]oxy]-3-methoxybutyl]-2-fluoropurin-6-amine is sourced from PubChem (CID 164882315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).