[[(2R,3R,4S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(azidomethyl)-4-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C11H18FN6O13P3 — CID 118013005

About [[(2R,3R,4S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(azidomethyl)-4-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3R,4S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(azidomethyl)-4-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 118013005) has the molecular formula C11H18FN6O13P3 and a molecular weight of 554.21 g/mol. Its IUPAC name is [[(2R,3R,4S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(azidomethyl)-4-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3R,4S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(azidomethyl)-4-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 118013005
• Molecular Formula: C11H18FN6O13P3
• Molecular Weight: 554.21 g/mol
• Exact Mass: 554.01
• IUPAC Name: [[(2R,3R,4S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(azidomethyl)-4-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: C=C1N=C(N)C=CN1[C@@H]1O[C@](CN=[N+]=[N-])(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@]1(O)F
• InChI: InChI=1S/C11H18FN6O13P3/c1-6-16-7(13)2-3-18(6)9-11(12,20)8(19)10(29-9,4-15-17-14)5-28-33(24,25)31-34(26,27)30-32(21,22)23/h2-3,8-9,19-20H,1,4-5H2,(H2,13,16)(H,24,25)(H,26,27)(H2,21,22,23)/t8-,9-,10-,11-/m1/s1
• InChIKey: RLMLKCBACLCSDI-GWOFURMSSA-N
• XLogP: -0.59
• TPSA: 299.89 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	554.21
LogP ≤ 5	-0.59
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(2R,3R,4S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(azidomethyl)-4-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2R,3R,4S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(azidomethyl)-4-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 118013005) is [[(2R,3R,4S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(azidomethyl)-4-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(2R,3R,4S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(azidomethyl)-4-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(2R,3R,4S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(azidomethyl)-4-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is C=C1N=C(N)C=CN1[C@@H]1O[C@](CN=[N+]=[N-])(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@]1(O)F.

What is the InChIKey of [[(2R,3R,4S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(azidomethyl)-4-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is RLMLKCBACLCSDI-GWOFURMSSA-N. The full InChI is InChI=1S/C11H18FN6O13P3/c1-6-16-7(13)2-3-18(6)9-11(12,20)8(19)10(29-9,4-15-17-14)5-28-33(24,25)31-34(26,27)30-32(21,22)23/h2-3,8-9,19-20H,1,4-5H2,(H2,13,16)(H,24,25)(H,26,27)(H2,21,22,23)/t8-,9-,10-,11-/m1/s1.

What are the key properties of [[(2R,3R,4S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(azidomethyl)-4-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(2R,3R,4S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(azidomethyl)-4-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 554.21 g/mol, XLogP of -0.59, 10 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3R,4S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(azidomethyl)-4-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 118013005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).