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

C22H30N5O16P3 — CID 135936774

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

[[(2R,3S,5R)-5-[2-amino-5-[[2-methyl-1-(2-nitrophenyl)propoxy]methyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 135936774) has the molecular formula C22H30N5O16P3 and a molecular weight of 713.42 g/mol. Its IUPAC name is [[(2R,3S,5R)-5-[2-amino-5-[[2-methyl-1-(2-nitrophenyl)propoxy]methyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3S,5R)-5-[2-amino-5-[[2-methyl-1-(2-nitrophenyl)propoxy]methyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 135936774
• Molecular Formula: C22H30N5O16P3
• Molecular Weight: 713.42 g/mol
• Exact Mass: 713.09
• IUPAC Name: [[(2R,3S,5R)-5-[2-amino-5-[[2-methyl-1-(2-nitrophenyl)propoxy]methyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: CC(C)C(OCc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c2nc(N)[nH]c(=O)c12)c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C22H30N5O16P3/c1-11(2)19(13-5-3-4-6-14(13)27(30)31)39-9-12-8-26(20-18(12)21(29)25-22(23)24-20)17-7-15(28)16(41-17)10-40-45(35,36)43-46(37,38)42-44(32,33)34/h3-6,8,11,15-17,19,28H,7,9-10H2,1-2H3,(H,35,36)(H,37,38)(H2,32,33,34)(H3,23,24,25,29)/t15-,16+,17+,19?/m0/s1
• InChIKey: JLZQPWUBAPOJSZ-GDFJXRMTSA-N
• XLogP: 2.12
• TPSA: 318.35 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	713.42
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	7
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,3S,5R)-5-[2-amino-5-[[2-methyl-1-(2-nitrophenyl)propoxy]methyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2R,3S,5R)-5-[2-amino-5-[[2-methyl-1-(2-nitrophenyl)propoxy]methyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 135936774) is [[(2R,3S,5R)-5-[2-amino-5-[[2-methyl-1-(2-nitrophenyl)propoxy]methyl]-4-oxo-3H-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-[2-amino-5-[[2-methyl-1-(2-nitrophenyl)propoxy]methyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(2R,3S,5R)-5-[2-amino-5-[[2-methyl-1-(2-nitrophenyl)propoxy]methyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is CC(C)C(OCc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c2nc(N)[nH]c(=O)c12)c1ccccc1[N+](=O)[O-].

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

The InChIKey is JLZQPWUBAPOJSZ-GDFJXRMTSA-N. The full InChI is InChI=1S/C22H30N5O16P3/c1-11(2)19(13-5-3-4-6-14(13)27(30)31)39-9-12-8-26(20-18(12)21(29)25-22(23)24-20)17-7-15(28)16(41-17)10-40-45(35,36)43-46(37,38)42-44(32,33)34/h3-6,8,11,15-17,19,28H,7,9-10H2,1-2H3,(H,35,36)(H,37,38)(H2,32,33,34)(H3,23,24,25,29)/t15-,16+,17+,19?/m0/s1.

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

[[(2R,3S,5R)-5-[2-amino-5-[[2-methyl-1-(2-nitrophenyl)propoxy]methyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 713.42 g/mol, XLogP of 2.12, 14 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,5R)-5-[2-amino-5-[[2-methyl-1-(2-nitrophenyl)propoxy]methyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 135936774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).