[[(2R,3S,5R)-5-(4-amino-5-nitropyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C11H16N5O14P3 — CID 101156092

About [[(2R,3S,5R)-5-(4-amino-5-nitropyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3S,5R)-5-(4-amino-5-nitropyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 101156092) has the molecular formula C11H16N5O14P3 and a molecular weight of 535.19 g/mol. Its IUPAC name is [[(2R,3S,5R)-5-(4-amino-5-nitropyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3S,5R)-5-(4-amino-5-nitropyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 101156092
• Molecular Formula: C11H16N5O14P3
• Molecular Weight: 535.19 g/mol
• Exact Mass: 534.99
• IUPAC Name: [[(2R,3S,5R)-5-(4-amino-5-nitropyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: Nc1ncnc2c1c([N+](=O)[O-])cn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1
• InChI: InChI=1S/C11H16N5O14P3/c12-10-9-5(16(18)19)2-15(11(9)14-4-13-10)8-1-6(17)7(28-8)3-27-32(23,24)30-33(25,26)29-31(20,21)22/h2,4,6-8,17H,1,3H2,(H,23,24)(H,25,26)(H2,12,13,14)(H2,20,21,22)/t6-,7+,8+/m0/s1
• InChIKey: BFIWNNKVDWOAGE-XLPZGREQSA-N
• XLogP: -0.09
• TPSA: 289.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	535.19
LogP ≤ 5	-0.09
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,5R)-5-(4-amino-5-nitropyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2R,3S,5R)-5-(4-amino-5-nitropyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 101156092) is [[(2R,3S,5R)-5-(4-amino-5-nitropyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(2R,3S,5R)-5-(4-amino-5-nitropyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(2R,3S,5R)-5-(4-amino-5-nitropyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is Nc1ncnc2c1c([N+](=O)[O-])cn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1.

What is the InChIKey of [[(2R,3S,5R)-5-(4-amino-5-nitropyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is BFIWNNKVDWOAGE-XLPZGREQSA-N. The full InChI is InChI=1S/C11H16N5O14P3/c12-10-9-5(16(18)19)2-15(11(9)14-4-13-10)8-1-6(17)7(28-8)3-27-32(23,24)30-33(25,26)29-31(20,21)22/h2,4,6-8,17H,1,3H2,(H,23,24)(H,25,26)(H2,12,13,14)(H2,20,21,22)/t6-,7+,8+/m0/s1.

What are the key properties of [[(2R,3S,5R)-5-(4-amino-5-nitropyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(2R,3S,5R)-5-(4-amino-5-nitropyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 535.19 g/mol, XLogP of -0.09, 9 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,5R)-5-(4-amino-5-nitropyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 101156092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).