[(2R,5R)-5-[3-[[4-(2-aminophenyl)-2-pyridinyl]methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

C21H23N4O9P — CID 153318980

About [(2R,5R)-5-[3-[[4-(2-aminophenyl)-2-pyridinyl]methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

[(2R,5R)-5-[3-[[4-(2-aminophenyl)-2-pyridinyl]methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 153318980) has the molecular formula C21H23N4O9P and a molecular weight of 506.41 g/mol. Its IUPAC name is [(2R,5R)-5-[3-[[4-(2-aminophenyl)-2-pyridinyl]methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,5R)-5-[3-[[4-(2-aminophenyl)-2-pyridinyl]methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
• PubChem CID: 153318980
• Molecular Formula: C21H23N4O9P
• Molecular Weight: 506.41 g/mol
• Exact Mass: 506.12
• IUPAC Name: [(2R,5R)-5-[3-[[4-(2-aminophenyl)-2-pyridinyl]methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
• SMILES: Nc1ccccc1-c1ccnc(Cn2c(=O)ccn([C@@H]3O[C@H](COP(=O)(O)O)C(O)C3O)c2=O)c1
• InChI: InChI=1S/C21H23N4O9P/c22-15-4-2-1-3-14(15)12-5-7-23-13(9-12)10-25-17(26)6-8-24(21(25)29)20-19(28)18(27)16(34-20)11-33-35(30,31)32/h1-9,16,18-20,27-28H,10-11,22H2,(H2,30,31,32)/t16-,18?,19?,20-/m1/s1
• InChIKey: IJNNUIYVIWGDSY-SGZDXZSOSA-N
• XLogP: -0.57
• TPSA: 199.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.41
LogP ≤ 5	-0.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-[3-[[4-(2-aminophenyl)-2-pyridinyl]methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?

The IUPAC name of [(2R,5R)-5-[3-[[4-(2-aminophenyl)-2-pyridinyl]methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (CID 153318980) is [(2R,5R)-5-[3-[[4-(2-aminophenyl)-2-pyridinyl]methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.

What is the SMILES notation for [(2R,5R)-5-[3-[[4-(2-aminophenyl)-2-pyridinyl]methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?

The canonical SMILES for [(2R,5R)-5-[3-[[4-(2-aminophenyl)-2-pyridinyl]methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is Nc1ccccc1-c1ccnc(Cn2c(=O)ccn([C@@H]3O[C@H](COP(=O)(O)O)C(O)C3O)c2=O)c1.

What is the InChIKey of [(2R,5R)-5-[3-[[4-(2-aminophenyl)-2-pyridinyl]methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?

The InChIKey is IJNNUIYVIWGDSY-SGZDXZSOSA-N. The full InChI is InChI=1S/C21H23N4O9P/c22-15-4-2-1-3-14(15)12-5-7-23-13(9-12)10-25-17(26)6-8-24(21(25)29)20-19(28)18(27)16(34-20)11-33-35(30,31)32/h1-9,16,18-20,27-28H,10-11,22H2,(H2,30,31,32)/t16-,18?,19?,20-/m1/s1.

What are the key properties of [(2R,5R)-5-[3-[[4-(2-aminophenyl)-2-pyridinyl]methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?

[(2R,5R)-5-[3-[[4-(2-aminophenyl)-2-pyridinyl]methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 506.41 g/mol, XLogP of -0.57, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,5R)-5-[3-[[4-(2-aminophenyl)-2-pyridinyl]methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 153318980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).