[2-[3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]-1,1,2-trifluoroethyl]phosphonic acid

C14H13F3N5O4P — CID 135528772

IUPAC[2-[3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]-1,1,2-trifluoroethyl]phosphonic acid
SMILESNc1nc2c(ncn2Cc2cccc(C(F)C(F)(F)P(=O)(O)O)c2)c(=O)[nH]1
InChIInChI=1S/C14H13F3N5O4P/c15-10(14(16,17)27(24,25)26)8-3-1-2-7(4-8)5-22-6-19-9-11(22)20-13(18)21-12(9)23/h1-4,6,10H,5H2,(H2,24,25,26)(H3,18,20,21,23)
InChIKeyGFEQBGCIXRIITD-UHFFFAOYSA-N
MW403.26 g/mol
LogP1.53
Rot. Bonds5

About [2-[3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]-1,1,2-trifluoroethyl]phosphonic acid

[2-[3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]-1,1,2-trifluoroethyl]phosphonic acid (PubChem CID 135528772) has the molecular formula C14H13F3N5O4P and a molecular weight of 403.26 g/mol. Its IUPAC name is [2-[3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]-1,1,2-trifluoroethyl]phosphonic acid.

Molecular Properties

Compound Name[2-[3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]-1,1,2-trifluoroethyl]phosphonic acid
PubChem CID135528772
Molecular FormulaC14H13F3N5O4P
Molecular Weight403.26 g/mol
Exact Mass403.07
IUPAC Name[2-[3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]-1,1,2-trifluoroethyl]phosphonic acid
SMILESNc1nc2c(ncn2Cc2cccc(C(F)C(F)(F)P(=O)(O)O)c2)c(=O)[nH]1
InChIInChI=1S/C14H13F3N5O4P/c15-10(14(16,17)27(24,25)26)8-3-1-2-7(4-8)5-22-6-19-9-11(22)20-13(18)21-12(9)23/h1-4,6,10H,5H2,(H2,24,25,26)(H3,18,20,21,23)
InChIKeyGFEQBGCIXRIITD-UHFFFAOYSA-N
XLogP1.53
TPSA147.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.26
LogP ≤ 51.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]-1,1,2-trifluoroethyl]phosphonic acid
CID 135529934
[3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenoxy]methyl-hydroxyphosphinate
CID 135778775
[1-[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]-1,2,2-trifluoroethyl]phosphonic acid
CID 135517411
[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxy-phenylmethyl]phosphonic acid
CID 135409020
2-amino-9-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]-1H-purin-6-one;hydrochloride
CID 136934341
2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxy]propylphosphonic acid
CID 135867622
2-amino-9-[(4-bromo-3-methylphenyl)methyl]-1H-purin-6-one;hydrochloride
CID 136934356
2-amino-9-ethyl-1H-purin-6-one
CID 135415584
[(1S,3R)-3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-4-hydroxy-1-phenylbutyl]phosphonic acid
CID 135531236
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethylphosphonic acid
CID 135787101
[(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoropropan-2-yl]oxymethyl-phenylmethoxyphosphinic acid
CID 137308344
[5-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-1,1-difluoropentan-3-yl]phosphonic acid
CID 142625056

Frequently Asked Questions

What is the IUPAC name of [2-[3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]-1,1,2-trifluoroethyl]phosphonic acid?
The IUPAC name of [2-[3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]-1,1,2-trifluoroethyl]phosphonic acid (CID 135528772) is [2-[3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]-1,1,2-trifluoroethyl]phosphonic acid.
What is the SMILES notation for [2-[3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]-1,1,2-trifluoroethyl]phosphonic acid?
The canonical SMILES for [2-[3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]-1,1,2-trifluoroethyl]phosphonic acid is Nc1nc2c(ncn2Cc2cccc(C(F)C(F)(F)P(=O)(O)O)c2)c(=O)[nH]1.
What is the InChIKey of [2-[3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]-1,1,2-trifluoroethyl]phosphonic acid?
The InChIKey is GFEQBGCIXRIITD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N5O4P/c15-10(14(16,17)27(24,25)26)8-3-1-2-7(4-8)5-22-6-19-9-11(22)20-13(18)21-12(9)23/h1-4,6,10H,5H2,(H2,24,25,26)(H3,18,20,21,23).
What are the key properties of [2-[3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]-1,1,2-trifluoroethyl]phosphonic acid?
[2-[3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]-1,1,2-trifluoroethyl]phosphonic acid has a molecular weight of 403.26 g/mol, XLogP of 1.53, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]-1,1,2-trifluoroethyl]phosphonic acid is sourced from PubChem (CID 135528772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).