[(3R,4R,5R)-5-(4-amino-5-cyanopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl (4-nitrophenyl) hydrogen phosphate

C18H17N6O9P — CID 67534208

About [(3R,4R,5R)-5-(4-amino-5-cyanopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl (4-nitrophenyl) hydrogen phosphate

[(3R,4R,5R)-5-(4-amino-5-cyanopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl (4-nitrophenyl) hydrogen phosphate (PubChem CID 67534208) has the molecular formula C18H17N6O9P and a molecular weight of 492.34 g/mol. Its IUPAC name is [(3R,4R,5R)-5-(4-amino-5-cyanopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl (4-nitrophenyl) hydrogen phosphate.

Molecular Properties

• Compound Name: [(3R,4R,5R)-5-(4-amino-5-cyanopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl (4-nitrophenyl) hydrogen phosphate
• PubChem CID: 67534208
• Molecular Formula: C18H17N6O9P
• Molecular Weight: 492.34 g/mol
• Exact Mass: 492.08
• IUPAC Name: [(3R,4R,5R)-5-(4-amino-5-cyanopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl (4-nitrophenyl) hydrogen phosphate
• SMILES: N#Cc1cn([C@@H]2OC(COP(=O)(O)Oc3ccc([N+](=O)[O-])cc3)[C@H](O)[C@H]2O)c2ncnc(N)c12
• InChI: InChI=1S/C18H17N6O9P/c19-5-9-6-23(17-13(9)16(20)21-8-22-17)18-15(26)14(25)12(32-18)7-31-34(29,30)33-11-3-1-10(2-4-11)24(27)28/h1-4,6,8,12,14-15,18,25-26H,7H2,(H,29,30)(H2,20,21,22)/t12?,14-,15+,18+/m0/s1
• InChIKey: YLVPRJOAMOWWLZ-UIRRPCRCSA-N
• XLogP: 0.61
• TPSA: 229.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.34
LogP ≤ 5	0.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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 [(3R,4R,5R)-5-(4-amino-5-cyanopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl (4-nitrophenyl) hydrogen phosphate?

The IUPAC name of [(3R,4R,5R)-5-(4-amino-5-cyanopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl (4-nitrophenyl) hydrogen phosphate (CID 67534208) is [(3R,4R,5R)-5-(4-amino-5-cyanopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl (4-nitrophenyl) hydrogen phosphate.

What is the SMILES notation for [(3R,4R,5R)-5-(4-amino-5-cyanopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl (4-nitrophenyl) hydrogen phosphate?

The canonical SMILES for [(3R,4R,5R)-5-(4-amino-5-cyanopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl (4-nitrophenyl) hydrogen phosphate is N#Cc1cn([C@@H]2OC(COP(=O)(O)Oc3ccc([N+](=O)[O-])cc3)[C@H](O)[C@H]2O)c2ncnc(N)c12.

What is the InChIKey of [(3R,4R,5R)-5-(4-amino-5-cyanopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl (4-nitrophenyl) hydrogen phosphate?

The InChIKey is YLVPRJOAMOWWLZ-UIRRPCRCSA-N. The full InChI is InChI=1S/C18H17N6O9P/c19-5-9-6-23(17-13(9)16(20)21-8-22-17)18-15(26)14(25)12(32-18)7-31-34(29,30)33-11-3-1-10(2-4-11)24(27)28/h1-4,6,8,12,14-15,18,25-26H,7H2,(H,29,30)(H2,20,21,22)/t12?,14-,15+,18+/m0/s1.

What are the key properties of [(3R,4R,5R)-5-(4-amino-5-cyanopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl (4-nitrophenyl) hydrogen phosphate?

[(3R,4R,5R)-5-(4-amino-5-cyanopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl (4-nitrophenyl) hydrogen phosphate has a molecular weight of 492.34 g/mol, XLogP of 0.61, 7 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4R,5R)-5-(4-amino-5-cyanopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl (4-nitrophenyl) hydrogen phosphate is sourced from PubChem (CID 67534208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).