[[(2R,3R,4R,5R)-5-(3-fluoro-12-oxo-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-6-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C15H18FN4O14P3 — CID 140510454

IUPAC[[(2R,3R,4R,5R)-5-(3-fluoro-12-oxo-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-6-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESC[C@@]1(O)[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1cc2c(F)cc3c(=O)[nH]ncc(n1)c23
InChIInChI=1S/C15H18FN4O14P3/c1-15(23)12(21)10(5-31-36(27,28)34-37(29,30)33-35(24,25)26)32-14(15)20-4-7-8(16)2-6-11(7)9(19-20)3-17-18-13(6)22/h2-4,10,12,14,21,23H,5H2,1H3,(H,18,22)(H,27,28)(H,29,30)(H2,24,25,26)/t10-,12-,14-,15-/m1/s1
InChIKeyGMKXGKMKRIHODZ-PZTHBURQSA-N
MW590.24 g/mol
LogP-0.24
Rot. Bonds8

About [[(2R,3R,4R,5R)-5-(3-fluoro-12-oxo-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-6-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3R,4R,5R)-5-(3-fluoro-12-oxo-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-6-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 140510454) has the molecular formula C15H18FN4O14P3 and a molecular weight of 590.24 g/mol. Its IUPAC name is [[(2R,3R,4R,5R)-5-(3-fluoro-12-oxo-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-6-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,3R,4R,5R)-5-(3-fluoro-12-oxo-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-6-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID140510454
Molecular FormulaC15H18FN4O14P3
Molecular Weight590.24 g/mol
Exact Mass590.00
IUPAC Name[[(2R,3R,4R,5R)-5-(3-fluoro-12-oxo-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-6-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESC[C@@]1(O)[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1cc2c(F)cc3c(=O)[nH]ncc(n1)c23
InChIInChI=1S/C15H18FN4O14P3/c1-15(23)12(21)10(5-31-36(27,28)34-37(29,30)33-35(24,25)26)32-14(15)20-4-7-8(16)2-6-11(7)9(19-20)3-17-18-13(6)22/h2-4,10,12,14,21,23H,5H2,1H3,(H,18,22)(H,27,28)(H,29,30)(H2,24,25,26)/t10-,12-,14-,15-/m1/s1
InChIKeyGMKXGKMKRIHODZ-PZTHBURQSA-N
XLogP-0.24
TPSA273.08 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500590.24
LogP ≤ 5-0.24
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [[(2R,3R,4R,5R)-5-(3-fluoro-12-oxo-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-6-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[(2R,3R,4R,5R)-5-(3-fluoro-12-oxo-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-6-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(2R,3R,4R,5R)-5-(3-fluoro-12-oxo-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-6-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 140510454) is [[(2R,3R,4R,5R)-5-(3-fluoro-12-oxo-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-6-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2R,3R,4R,5R)-5-(3-fluoro-12-oxo-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-6-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2R,3R,4R,5R)-5-(3-fluoro-12-oxo-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-6-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is C[C@@]1(O)[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1cc2c(F)cc3c(=O)[nH]ncc(n1)c23.
What is the InChIKey of [[(2R,3R,4R,5R)-5-(3-fluoro-12-oxo-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-6-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is GMKXGKMKRIHODZ-PZTHBURQSA-N. The full InChI is InChI=1S/C15H18FN4O14P3/c1-15(23)12(21)10(5-31-36(27,28)34-37(29,30)33-35(24,25)26)32-14(15)20-4-7-8(16)2-6-11(7)9(19-20)3-17-18-13(6)22/h2-4,10,12,14,21,23H,5H2,1H3,(H,18,22)(H,27,28)(H,29,30)(H2,24,25,26)/t10-,12-,14-,15-/m1/s1.
What are the key properties of [[(2R,3R,4R,5R)-5-(3-fluoro-12-oxo-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-6-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2R,3R,4R,5R)-5-(3-fluoro-12-oxo-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-6-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 590.24 g/mol, XLogP of -0.24, 8 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3R,4R,5R)-5-(3-fluoro-12-oxo-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-6-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 140510454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).