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

C22H30N5O15P3 — CID 118084975

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

[[(2R,5R)-5-[4-amino-5-[[2-methyl-1-(2-nitrophenyl)propoxy]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 118084975) has the molecular formula C22H30N5O15P3 and a molecular weight of 697.42 g/mol. Its IUPAC name is [[(2R,5R)-5-[4-amino-5-[[2-methyl-1-(2-nitrophenyl)propoxy]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,5R)-5-[4-amino-5-[[2-methyl-1-(2-nitrophenyl)propoxy]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 118084975
• Molecular Formula: C22H30N5O15P3
• Molecular Weight: 697.42 g/mol
• Exact Mass: 697.10
• IUPAC Name: [[(2R,5R)-5-[4-amino-5-[[2-methyl-1-(2-nitrophenyl)propoxy]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: CC(C)C(OCc1cn([C@H]2CC(O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c2ncnc(N)c12)c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C22H30N5O15P3/c1-12(2)20(14-5-3-4-6-15(14)27(29)30)38-9-13-8-26(22-19(13)21(23)24-11-25-22)18-7-16(28)17(40-18)10-39-44(34,35)42-45(36,37)41-43(31,32)33/h3-6,8,11-12,16-18,20,28H,7,9-10H2,1-2H3,(H,34,35)(H,36,37)(H2,23,24,25)(H2,31,32,33)/t16?,17-,18-,20?/m1/s1
• InChIKey: WOGXWRHVWDQXKR-SFANZJOMSA-N
• XLogP: 2.83
• TPSA: 298.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	697.42
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

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,5R)-5-[4-amino-5-[[2-methyl-1-(2-nitrophenyl)propoxy]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2R,5R)-5-[4-amino-5-[[2-methyl-1-(2-nitrophenyl)propoxy]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 118084975) is [[(2R,5R)-5-[4-amino-5-[[2-methyl-1-(2-nitrophenyl)propoxy]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(2R,5R)-5-[4-amino-5-[[2-methyl-1-(2-nitrophenyl)propoxy]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(2R,5R)-5-[4-amino-5-[[2-methyl-1-(2-nitrophenyl)propoxy]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is CC(C)C(OCc1cn([C@H]2CC(O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c2ncnc(N)c12)c1ccccc1[N+](=O)[O-].

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

The InChIKey is WOGXWRHVWDQXKR-SFANZJOMSA-N. The full InChI is InChI=1S/C22H30N5O15P3/c1-12(2)20(14-5-3-4-6-15(14)27(29)30)38-9-13-8-26(22-19(13)21(23)24-11-25-22)18-7-16(28)17(40-18)10-39-44(34,35)42-45(36,37)41-43(31,32)33/h3-6,8,11-12,16-18,20,28H,7,9-10H2,1-2H3,(H,34,35)(H,36,37)(H2,23,24,25)(H2,31,32,33)/t16?,17-,18-,20?/m1/s1.

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

[[(2R,5R)-5-[4-amino-5-[[2-methyl-1-(2-nitrophenyl)propoxy]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 697.42 g/mol, XLogP of 2.83, 14 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,5R)-5-[4-amino-5-[[2-methyl-1-(2-nitrophenyl)propoxy]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 118084975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).