S-[fluoro(methyl)amino] 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzenecarbothioate

C17H13F4N7O3S — CID 144714841

IUPACS-[fluoro(methyl)amino] 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzenecarbothioate
SMILESCN(F)SC(=O)c1ccc(N(Cc2cnc3nc(N)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1
InChIInChI=1S/C17H13F4N7O3S/c1-27(21)32-14(30)8-2-4-10(5-3-8)28(15(31)17(18,19)20)7-9-6-23-12-11(24-9)13(29)26-16(22)25-12/h2-6H,7H2,1H3,(H3,22,23,25,26,29)
InChIKeyMUVUHXBNKFCJMY-UHFFFAOYSA-N
MW471.40 g/mol
LogP2.00
Rot. Bonds5

About S-[fluoro(methyl)amino] 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzenecarbothioate

S-[fluoro(methyl)amino] 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzenecarbothioate (PubChem CID 144714841) has the molecular formula C17H13F4N7O3S and a molecular weight of 471.40 g/mol. Its IUPAC name is S-[fluoro(methyl)amino] 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzenecarbothioate.

Molecular Properties

Compound NameS-[fluoro(methyl)amino] 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzenecarbothioate
PubChem CID144714841
Molecular FormulaC17H13F4N7O3S
Molecular Weight471.40 g/mol
Exact Mass471.07
IUPAC NameS-[fluoro(methyl)amino] 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzenecarbothioate
SMILESCN(F)SC(=O)c1ccc(N(Cc2cnc3nc(N)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1
InChIInChI=1S/C17H13F4N7O3S/c1-27(21)32-14(30)8-2-4-10(5-3-8)28(15(31)17(18,19)20)7-9-6-23-12-11(24-9)13(29)26-16(22)25-12/h2-6H,7H2,1H3,(H3,22,23,25,26,29)
InChIKeyMUVUHXBNKFCJMY-UHFFFAOYSA-N
XLogP2.00
TPSA138.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.40
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]acetic acid
CID 166074895
(2S)-3-amino-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]propanoic acid
CID 166074890
ditert-butyl 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-3,3-difluoropentanedioate
CID 135501238
4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]-N-[4-oxo-4-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-(1-sulfanylpropan-2-ylamino)ethyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]butyl]benzamide
CID 137153595
4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]-N-[(4E,6E)-7-hydroxy-4-methylnona-4,6,8-trienyl]benzamide
CID 138510966
(2S)-6-amino-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid
CID 136644602
(2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 144947751
tert-butyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-3-[2,3,5,6-tetradeuterio-4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate
CID 136614131
2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-[[4-(5-aminopentylamino)-4-oxobutyl]amino]-5-oxopentanoic acid
CID 144610537
(2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-[[(2S)-1-[[(2R)-4-carboxy-1-[[(2S)-1-[[(2R)-4-carboxy-1-[[(2S)-1-[[(1S)-1-carboxy-2-sulfanylethyl]amino]-1,5-dioxohexan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,5-dioxohexan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,5-dioxohexan-2-yl]amino]-5-oxopentanoic acid
CID 136980975
N-[6-[[4-[(methoxyamino)carbamoyl]-N-(2,2,2-trifluoroacetyl)anilino]methyl]-4-oxo-3H-pteridin-2-yl]-2-methylpropanamide
CID 137141029
tert-butyl 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxo-5-[2-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]pentanoate
CID 139509419

Frequently Asked Questions

What is the IUPAC name of S-[fluoro(methyl)amino] 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzenecarbothioate?
The IUPAC name of S-[fluoro(methyl)amino] 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzenecarbothioate (CID 144714841) is S-[fluoro(methyl)amino] 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzenecarbothioate.
What is the SMILES notation for S-[fluoro(methyl)amino] 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzenecarbothioate?
The canonical SMILES for S-[fluoro(methyl)amino] 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzenecarbothioate is CN(F)SC(=O)c1ccc(N(Cc2cnc3nc(N)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1.
What is the InChIKey of S-[fluoro(methyl)amino] 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzenecarbothioate?
The InChIKey is MUVUHXBNKFCJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F4N7O3S/c1-27(21)32-14(30)8-2-4-10(5-3-8)28(15(31)17(18,19)20)7-9-6-23-12-11(24-9)13(29)26-16(22)25-12/h2-6H,7H2,1H3,(H3,22,23,25,26,29).
What are the key properties of S-[fluoro(methyl)amino] 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzenecarbothioate?
S-[fluoro(methyl)amino] 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzenecarbothioate has a molecular weight of 471.40 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for S-[fluoro(methyl)amino] 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzenecarbothioate is sourced from PubChem (CID 144714841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).