[[(2R,3S,5R)-5-[4-amino-5-[[(1S)-1-(2,6-dinitrophenyl)-2-methylpropoxy]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C22H29N6O17P3 — CID 44594941

About [[(2R,3S,5R)-5-[4-amino-5-[[(1S)-1-(2,6-dinitrophenyl)-2-methylpropoxy]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3S,5R)-5-[4-amino-5-[[(1S)-1-(2,6-dinitrophenyl)-2-methylpropoxy]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 44594941) has the molecular formula C22H29N6O17P3 and a molecular weight of 742.42 g/mol. Its IUPAC name is [[(2R,3S,5R)-5-[4-amino-5-[[(1S)-1-(2,6-dinitrophenyl)-2-methylpropoxy]methyl]pyrrolo[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-[[(1S)-1-(2,6-dinitrophenyl)-2-methylpropoxy]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 44594941
• Molecular Formula: C22H29N6O17P3
• Molecular Weight: 742.42 g/mol
• Exact Mass: 742.08
• IUPAC Name: [[(2R,3S,5R)-5-[4-amino-5-[[(1S)-1-(2,6-dinitrophenyl)-2-methylpropoxy]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: CC(C)[C@H](OCc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c2ncnc(N)c12)c1c([N+](=O)[O-])cccc1[N+](=O)[O-]
• InChI: InChI=1S/C22H29N6O17P3/c1-11(2)20(19-13(27(30)31)4-3-5-14(19)28(32)33)41-8-12-7-26(22-18(12)21(23)24-10-25-22)17-6-15(29)16(43-17)9-42-47(37,38)45-48(39,40)44-46(34,35)36/h3-5,7,10-11,15-17,20,29H,6,8-9H2,1-2H3,(H,37,38)(H,39,40)(H2,23,24,25)(H2,34,35,36)/t15-,16+,17+,20-/m0/s1
• InChIKey: XURWMLHRCBBVMB-XLSPSMHOSA-N
• XLogP: 2.74
• TPSA: 341.52 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	742.42
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

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-[[(1S)-1-(2,6-dinitrophenyl)-2-methylpropoxy]methyl]pyrrolo[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-[[(1S)-1-(2,6-dinitrophenyl)-2-methylpropoxy]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 44594941) is [[(2R,3S,5R)-5-[4-amino-5-[[(1S)-1-(2,6-dinitrophenyl)-2-methylpropoxy]methyl]pyrrolo[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-[[(1S)-1-(2,6-dinitrophenyl)-2-methylpropoxy]methyl]pyrrolo[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-[[(1S)-1-(2,6-dinitrophenyl)-2-methylpropoxy]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is CC(C)[C@H](OCc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c2ncnc(N)c12)c1c([N+](=O)[O-])cccc1[N+](=O)[O-].

What is the InChIKey of [[(2R,3S,5R)-5-[4-amino-5-[[(1S)-1-(2,6-dinitrophenyl)-2-methylpropoxy]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is XURWMLHRCBBVMB-XLSPSMHOSA-N. The full InChI is InChI=1S/C22H29N6O17P3/c1-11(2)20(19-13(27(30)31)4-3-5-14(19)28(32)33)41-8-12-7-26(22-18(12)21(23)24-10-25-22)17-6-15(29)16(43-17)9-42-47(37,38)45-48(39,40)44-46(34,35)36/h3-5,7,10-11,15-17,20,29H,6,8-9H2,1-2H3,(H,37,38)(H,39,40)(H2,23,24,25)(H2,34,35,36)/t15-,16+,17+,20-/m0/s1.

What are the key properties of [[(2R,3S,5R)-5-[4-amino-5-[[(1S)-1-(2,6-dinitrophenyl)-2-methylpropoxy]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(2R,3S,5R)-5-[4-amino-5-[[(1S)-1-(2,6-dinitrophenyl)-2-methylpropoxy]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 742.42 g/mol, XLogP of 2.74, 15 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,5R)-5-[4-amino-5-[[(1S)-1-(2,6-dinitrophenyl)-2-methylpropoxy]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 44594941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).