[(2R,3S,4R,5R)-5-[5-amino-4-[2-[(4-nitrophenyl)methylamino]acetyl]imidazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

C17H22N5O10P — CID 163755066

About [(2R,3S,4R,5R)-5-[5-amino-4-[2-[(4-nitrophenyl)methylamino]acetyl]imidazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

[(2R,3S,4R,5R)-5-[5-amino-4-[2-[(4-nitrophenyl)methylamino]acetyl]imidazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 163755066) has the molecular formula C17H22N5O10P and a molecular weight of 487.36 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-[5-amino-4-[2-[(4-nitrophenyl)methylamino]acetyl]imidazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-[5-amino-4-[2-[(4-nitrophenyl)methylamino]acetyl]imidazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
• PubChem CID: 163755066
• Molecular Formula: C17H22N5O10P
• Molecular Weight: 487.36 g/mol
• Exact Mass: 487.11
• IUPAC Name: [(2R,3S,4R,5R)-5-[5-amino-4-[2-[(4-nitrophenyl)methylamino]acetyl]imidazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
• SMILES: Nc1c(C(=O)CNCc2ccc([N+](=O)[O-])cc2)ncn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C17H22N5O10P/c18-16-13(11(23)6-19-5-9-1-3-10(4-2-9)22(26)27)20-8-21(16)17-15(25)14(24)12(32-17)7-31-33(28,29)30/h1-4,8,12,14-15,17,19,24-25H,5-7,18H2,(H2,28,29,30)/t12-,14-,15-,17-/m1/s1
• InChIKey: LTIXNNCRHFIIRE-DNNBLBMLSA-N
• XLogP: -0.93
• TPSA: 232.53 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	487.36
LogP ≤ 5	-0.93
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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,4R,5R)-5-[5-amino-4-[2-[(4-nitrophenyl)methylamino]acetyl]imidazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?

The IUPAC name of [(2R,3S,4R,5R)-5-[5-amino-4-[2-[(4-nitrophenyl)methylamino]acetyl]imidazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (CID 163755066) is [(2R,3S,4R,5R)-5-[5-amino-4-[2-[(4-nitrophenyl)methylamino]acetyl]imidazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.

What is the SMILES notation for [(2R,3S,4R,5R)-5-[5-amino-4-[2-[(4-nitrophenyl)methylamino]acetyl]imidazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?

The canonical SMILES for [(2R,3S,4R,5R)-5-[5-amino-4-[2-[(4-nitrophenyl)methylamino]acetyl]imidazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is Nc1c(C(=O)CNCc2ccc([N+](=O)[O-])cc2)ncn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O.

What is the InChIKey of [(2R,3S,4R,5R)-5-[5-amino-4-[2-[(4-nitrophenyl)methylamino]acetyl]imidazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?

The InChIKey is LTIXNNCRHFIIRE-DNNBLBMLSA-N. The full InChI is InChI=1S/C17H22N5O10P/c18-16-13(11(23)6-19-5-9-1-3-10(4-2-9)22(26)27)20-8-21(16)17-15(25)14(24)12(32-17)7-31-33(28,29)30/h1-4,8,12,14-15,17,19,24-25H,5-7,18H2,(H2,28,29,30)/t12-,14-,15-,17-/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-5-[5-amino-4-[2-[(4-nitrophenyl)methylamino]acetyl]imidazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?

[(2R,3S,4R,5R)-5-[5-amino-4-[2-[(4-nitrophenyl)methylamino]acetyl]imidazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 487.36 g/mol, XLogP of -0.93, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-[5-amino-4-[2-[(4-nitrophenyl)methylamino]acetyl]imidazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 163755066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).