[1-[(2R,4S,5S)-3,4-dihydroxy-5-[6-oxo-3-(trifluoromethyl)-5H-pyrido[2,3-b]pyrazin-7-yl]oxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid

C21H29F3N3O8P — CID 122544984

IUPAC[1-[(2R,4S,5S)-3,4-dihydroxy-5-[6-oxo-3-(trifluoromethyl)-5H-pyrido[2,3-b]pyrazin-7-yl]oxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid
SMILESCCC(C)(C[C@H]1O[C@@H](c2cc3ncc(C(F)(F)F)nc3[nH]c2=O)[C@@H](O)C1O)OP(=O)(O)C(C)(O)CC
InChIInChI=1S/C21H29F3N3O8P/c1-5-19(3,35-36(32,33)20(4,31)6-2)8-12-14(28)15(29)16(34-12)10-7-11-17(27-18(10)30)26-13(9-25-11)21(22,23)24/h7,9,12,14-16,28-29,31H,5-6,8H2,1-4H3,(H,32,33)(H,26,27,30)/t12-,14?,15+,16+,19?,20?/m1/s1
InChIKeyNTBHXYXFEVMWPC-ISAQHRSXSA-N
MW539.44 g/mol
LogP2.38
Rot. Bonds8

About [1-[(2R,4S,5S)-3,4-dihydroxy-5-[6-oxo-3-(trifluoromethyl)-5H-pyrido[2,3-b]pyrazin-7-yl]oxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid

[1-[(2R,4S,5S)-3,4-dihydroxy-5-[6-oxo-3-(trifluoromethyl)-5H-pyrido[2,3-b]pyrazin-7-yl]oxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid (PubChem CID 122544984) has the molecular formula C21H29F3N3O8P and a molecular weight of 539.44 g/mol. Its IUPAC name is [1-[(2R,4S,5S)-3,4-dihydroxy-5-[6-oxo-3-(trifluoromethyl)-5H-pyrido[2,3-b]pyrazin-7-yl]oxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid.

Molecular Properties

Compound Name[1-[(2R,4S,5S)-3,4-dihydroxy-5-[6-oxo-3-(trifluoromethyl)-5H-pyrido[2,3-b]pyrazin-7-yl]oxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid
PubChem CID122544984
Molecular FormulaC21H29F3N3O8P
Molecular Weight539.44 g/mol
Exact Mass539.16
IUPAC Name[1-[(2R,4S,5S)-3,4-dihydroxy-5-[6-oxo-3-(trifluoromethyl)-5H-pyrido[2,3-b]pyrazin-7-yl]oxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid
SMILESCCC(C)(C[C@H]1O[C@@H](c2cc3ncc(C(F)(F)F)nc3[nH]c2=O)[C@@H](O)C1O)OP(=O)(O)C(C)(O)CC
InChIInChI=1S/C21H29F3N3O8P/c1-5-19(3,35-36(32,33)20(4,31)6-2)8-12-14(28)15(29)16(34-12)10-7-11-17(27-18(10)30)26-13(9-25-11)21(22,23)24/h7,9,12,14-16,28-29,31H,5-6,8H2,1-4H3,(H,32,33)(H,26,27,30)/t12-,14?,15+,16+,19?,20?/m1/s1
InChIKeyNTBHXYXFEVMWPC-ISAQHRSXSA-N
XLogP2.38
TPSA175.09 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.44
LogP ≤ 52.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [1-[(2R,4S,5S)-3,4-dihydroxy-5-[6-oxo-3-(trifluoromethyl)-5H-pyrido[2,3-b]pyrazin-7-yl]oxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[(2R,4S,5S)-3,4-dihydroxy-5-[6-oxo-3-(trifluoromethyl)-5H-pyrido[2,3-b]pyrazin-7-yl]oxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid?
The IUPAC name of [1-[(2R,4S,5S)-3,4-dihydroxy-5-[6-oxo-3-(trifluoromethyl)-5H-pyrido[2,3-b]pyrazin-7-yl]oxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid (CID 122544984) is [1-[(2R,4S,5S)-3,4-dihydroxy-5-[6-oxo-3-(trifluoromethyl)-5H-pyrido[2,3-b]pyrazin-7-yl]oxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid.
What is the SMILES notation for [1-[(2R,4S,5S)-3,4-dihydroxy-5-[6-oxo-3-(trifluoromethyl)-5H-pyrido[2,3-b]pyrazin-7-yl]oxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid?
The canonical SMILES for [1-[(2R,4S,5S)-3,4-dihydroxy-5-[6-oxo-3-(trifluoromethyl)-5H-pyrido[2,3-b]pyrazin-7-yl]oxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid is CCC(C)(C[C@H]1O[C@@H](c2cc3ncc(C(F)(F)F)nc3[nH]c2=O)[C@@H](O)C1O)OP(=O)(O)C(C)(O)CC.
What is the InChIKey of [1-[(2R,4S,5S)-3,4-dihydroxy-5-[6-oxo-3-(trifluoromethyl)-5H-pyrido[2,3-b]pyrazin-7-yl]oxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid?
The InChIKey is NTBHXYXFEVMWPC-ISAQHRSXSA-N. The full InChI is InChI=1S/C21H29F3N3O8P/c1-5-19(3,35-36(32,33)20(4,31)6-2)8-12-14(28)15(29)16(34-12)10-7-11-17(27-18(10)30)26-13(9-25-11)21(22,23)24/h7,9,12,14-16,28-29,31H,5-6,8H2,1-4H3,(H,32,33)(H,26,27,30)/t12-,14?,15+,16+,19?,20?/m1/s1.
What are the key properties of [1-[(2R,4S,5S)-3,4-dihydroxy-5-[6-oxo-3-(trifluoromethyl)-5H-pyrido[2,3-b]pyrazin-7-yl]oxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid?
[1-[(2R,4S,5S)-3,4-dihydroxy-5-[6-oxo-3-(trifluoromethyl)-5H-pyrido[2,3-b]pyrazin-7-yl]oxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid has a molecular weight of 539.44 g/mol, XLogP of 2.38, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2R,4S,5S)-3,4-dihydroxy-5-[6-oxo-3-(trifluoromethyl)-5H-pyrido[2,3-b]pyrazin-7-yl]oxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid is sourced from PubChem (CID 122544984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).