[[(2R,4S,5S)-3,4-dihydroxy-5-[6-sulfanylidene-3-(trifluoromethyl)-5H-pyrido[2,3-b]pyrazin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C13H15F3N3O13P3S — CID 122543455

IUPAC[[(2R,4S,5S)-3,4-dihydroxy-5-[6-sulfanylidene-3-(trifluoromethyl)-5H-pyrido[2,3-b]pyrazin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESO=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](c2cc3ncc(C(F)(F)F)nc3[nH]c2=S)[C@@H](O)C1O
InChIInChI=1S/C13H15F3N3O13P3S/c14-13(15,16)7-2-17-5-1-4(12(36)19-11(5)18-7)10-9(21)8(20)6(30-10)3-29-34(25,26)32-35(27,28)31-33(22,23)24/h1-2,6,8-10,20-21H,3H2,(H,25,26)(H,27,28)(H,18,19,36)(H2,22,23,24)/t6-,8?,9+,10+/m1/s1
InChIKeyQAVBRRYVKWVRRO-DSKHZARWSA-N
MW603.25 g/mol
LogP1.21
Rot. Bonds8

About [[(2R,4S,5S)-3,4-dihydroxy-5-[6-sulfanylidene-3-(trifluoromethyl)-5H-pyrido[2,3-b]pyrazin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,4S,5S)-3,4-dihydroxy-5-[6-sulfanylidene-3-(trifluoromethyl)-5H-pyrido[2,3-b]pyrazin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 122543455) has the molecular formula C13H15F3N3O13P3S and a molecular weight of 603.25 g/mol. Its IUPAC name is [[(2R,4S,5S)-3,4-dihydroxy-5-[6-sulfanylidene-3-(trifluoromethyl)-5H-pyrido[2,3-b]pyrazin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,4S,5S)-3,4-dihydroxy-5-[6-sulfanylidene-3-(trifluoromethyl)-5H-pyrido[2,3-b]pyrazin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID122543455
Molecular FormulaC13H15F3N3O13P3S
Molecular Weight603.25 g/mol
Exact Mass602.95
IUPAC Name[[(2R,4S,5S)-3,4-dihydroxy-5-[6-sulfanylidene-3-(trifluoromethyl)-5H-pyrido[2,3-b]pyrazin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESO=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](c2cc3ncc(C(F)(F)F)nc3[nH]c2=S)[C@@H](O)C1O
InChIInChI=1S/C13H15F3N3O13P3S/c14-13(15,16)7-2-17-5-1-4(12(36)19-11(5)18-7)10-9(21)8(20)6(30-10)3-29-34(25,26)32-35(27,28)31-33(22,23)24/h1-2,6,8-10,20-21H,3H2,(H,25,26)(H,27,28)(H,18,19,36)(H2,22,23,24)/t6-,8?,9+,10+/m1/s1
InChIKeyQAVBRRYVKWVRRO-DSKHZARWSA-N
XLogP1.21
TPSA251.08 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500603.25
LogP ≤ 51.21
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[(2R,4S,5S)-3,4-dihydroxy-5-[6-sulfanylidene-3-(trifluoromethyl)-5H-pyrido[2,3-b]pyrazin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(2R,4S,5S)-3,4-dihydroxy-5-[6-sulfanylidene-3-(trifluoromethyl)-5H-pyrido[2,3-b]pyrazin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 122543455) is [[(2R,4S,5S)-3,4-dihydroxy-5-[6-sulfanylidene-3-(trifluoromethyl)-5H-pyrido[2,3-b]pyrazin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2R,4S,5S)-3,4-dihydroxy-5-[6-sulfanylidene-3-(trifluoromethyl)-5H-pyrido[2,3-b]pyrazin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2R,4S,5S)-3,4-dihydroxy-5-[6-sulfanylidene-3-(trifluoromethyl)-5H-pyrido[2,3-b]pyrazin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is O=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](c2cc3ncc(C(F)(F)F)nc3[nH]c2=S)[C@@H](O)C1O.
What is the InChIKey of [[(2R,4S,5S)-3,4-dihydroxy-5-[6-sulfanylidene-3-(trifluoromethyl)-5H-pyrido[2,3-b]pyrazin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is QAVBRRYVKWVRRO-DSKHZARWSA-N. The full InChI is InChI=1S/C13H15F3N3O13P3S/c14-13(15,16)7-2-17-5-1-4(12(36)19-11(5)18-7)10-9(21)8(20)6(30-10)3-29-34(25,26)32-35(27,28)31-33(22,23)24/h1-2,6,8-10,20-21H,3H2,(H,25,26)(H,27,28)(H,18,19,36)(H2,22,23,24)/t6-,8?,9+,10+/m1/s1.
What are the key properties of [[(2R,4S,5S)-3,4-dihydroxy-5-[6-sulfanylidene-3-(trifluoromethyl)-5H-pyrido[2,3-b]pyrazin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2R,4S,5S)-3,4-dihydroxy-5-[6-sulfanylidene-3-(trifluoromethyl)-5H-pyrido[2,3-b]pyrazin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 603.25 g/mol, XLogP of 1.21, 8 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,4S,5S)-3,4-dihydroxy-5-[6-sulfanylidene-3-(trifluoromethyl)-5H-pyrido[2,3-b]pyrazin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 122543455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).