N-[(2-nitrophenyl)methyl]-7H-purin-6-amine;[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate

C17H21N6O10P — CID 90449998

About N-[(2-nitrophenyl)methyl]-7H-purin-6-amine;[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate

N-[(2-nitrophenyl)methyl]-7H-purin-6-amine;[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 90449998) has the molecular formula C17H21N6O10P and a molecular weight of 500.36 g/mol. Its IUPAC name is N-[(2-nitrophenyl)methyl]-7H-purin-6-amine;[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: N-[(2-nitrophenyl)methyl]-7H-purin-6-amine;[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate
• PubChem CID: 90449998
• Molecular Formula: C17H21N6O10P
• Molecular Weight: 500.36 g/mol
• Exact Mass: 500.11
• IUPAC Name: N-[(2-nitrophenyl)methyl]-7H-purin-6-amine;[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate
• SMILES: O=P(O)(O)OC[C@H]1OC(O)[C@H](O)[C@@H]1O.O=[N+]([O-])c1ccccc1CNc1ncnc2nc[nH]c12
• InChI: InChI=1S/C12H10N6O2.C5H11O8P/c19-18(20)9-4-2-1-3-8(9)5-13-11-10-12(15-6-14-10)17-7-16-11;6-3-2(1-12-14(9,10)11)13-5(8)4(3)7/h1-4,6-7H,5H2,(H2,13,14,15,16,17);2-8H,1H2,(H2,9,10,11)/t;2-,3-,4-,5?/m.1/s1
• InChIKey: XYPNFYUKDHYXFP-NWHVNECISA-N
• XLogP: -0.59
• TPSA: 246.31 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	500.36
LogP ≤ 5	-0.59
H-Bond Donors ≤ 5	7
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 N-[(2-nitrophenyl)methyl]-7H-purin-6-amine;[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate?

The IUPAC name of N-[(2-nitrophenyl)methyl]-7H-purin-6-amine;[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate (CID 90449998) is N-[(2-nitrophenyl)methyl]-7H-purin-6-amine;[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate.

What is the SMILES notation for N-[(2-nitrophenyl)methyl]-7H-purin-6-amine;[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate?

The canonical SMILES for N-[(2-nitrophenyl)methyl]-7H-purin-6-amine;[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate is O=P(O)(O)OC[C@H]1OC(O)[C@H](O)[C@@H]1O.O=[N+]([O-])c1ccccc1CNc1ncnc2nc[nH]c12.

What is the InChIKey of N-[(2-nitrophenyl)methyl]-7H-purin-6-amine;[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate?

The InChIKey is XYPNFYUKDHYXFP-NWHVNECISA-N. The full InChI is InChI=1S/C12H10N6O2.C5H11O8P/c19-18(20)9-4-2-1-3-8(9)5-13-11-10-12(15-6-14-10)17-7-16-11;6-3-2(1-12-14(9,10)11)13-5(8)4(3)7/h1-4,6-7H,5H2,(H2,13,14,15,16,17);2-8H,1H2,(H2,9,10,11)/t;2-,3-,4-,5?/m.1/s1.

What are the key properties of N-[(2-nitrophenyl)methyl]-7H-purin-6-amine;[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate?

N-[(2-nitrophenyl)methyl]-7H-purin-6-amine;[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 500.36 g/mol, XLogP of -0.59, 7 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-nitrophenyl)methyl]-7H-purin-6-amine;[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 90449998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).