[(2R,3S,4R,5R)-5-[6-[(5-amino-2-chlorophenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

C17H20ClN6O7P — CID 54577546

About [(2R,3S,4R,5R)-5-[6-[(5-amino-2-chlorophenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

[(2R,3S,4R,5R)-5-[6-[(5-amino-2-chlorophenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 54577546) has the molecular formula C17H20ClN6O7P and a molecular weight of 486.81 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-[6-[(5-amino-2-chlorophenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-[6-[(5-amino-2-chlorophenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
• PubChem CID: 54577546
• Molecular Formula: C17H20ClN6O7P
• Molecular Weight: 486.81 g/mol
• Exact Mass: 486.08
• IUPAC Name: [(2R,3S,4R,5R)-5-[6-[(5-amino-2-chlorophenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
• SMILES: Nc1ccc(Cl)c(CNc2ncnc3c2ncn3[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1
• InChI: InChI=1S/C17H20ClN6O7P/c18-10-2-1-9(19)3-8(10)4-20-15-12-16(22-6-21-15)24(7-23-12)17-14(26)13(25)11(31-17)5-30-32(27,28)29/h1-3,6-7,11,13-14,17,25-26H,4-5,19H2,(H,20,21,22)(H2,27,28,29)/t11-,13-,14-,17-/m1/s1
• InChIKey: DMJZJXHHFXRLOZ-LSCFUAHRSA-N
• XLogP: 0.40
• TPSA: 198.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	486.81
LogP ≤ 5	0.40
H-Bond Donors ≤ 5	6
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,3S,4R,5R)-5-[6-[(5-amino-2-chlorophenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?

The IUPAC name of [(2R,3S,4R,5R)-5-[6-[(5-amino-2-chlorophenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (CID 54577546) is [(2R,3S,4R,5R)-5-[6-[(5-amino-2-chlorophenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.

What is the SMILES notation for [(2R,3S,4R,5R)-5-[6-[(5-amino-2-chlorophenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?

The canonical SMILES for [(2R,3S,4R,5R)-5-[6-[(5-amino-2-chlorophenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is Nc1ccc(Cl)c(CNc2ncnc3c2ncn3[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1.

What is the InChIKey of [(2R,3S,4R,5R)-5-[6-[(5-amino-2-chlorophenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?

The InChIKey is DMJZJXHHFXRLOZ-LSCFUAHRSA-N. The full InChI is InChI=1S/C17H20ClN6O7P/c18-10-2-1-9(19)3-8(10)4-20-15-12-16(22-6-21-15)24(7-23-12)17-14(26)13(25)11(31-17)5-30-32(27,28)29/h1-3,6-7,11,13-14,17,25-26H,4-5,19H2,(H,20,21,22)(H2,27,28,29)/t11-,13-,14-,17-/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-5-[6-[(5-amino-2-chlorophenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?

[(2R,3S,4R,5R)-5-[6-[(5-amino-2-chlorophenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 486.81 g/mol, XLogP of 0.40, 7 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-[6-[(5-amino-2-chlorophenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 54577546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).