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

C17H21BrN5O8P — CID 90450190

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

N-[(3-bromophenyl)methyl]-7H-purin-6-amine;[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 90450190) has the molecular formula C17H21BrN5O8P and a molecular weight of 534.26 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-7H-purin-6-amine;[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: N-[(3-bromophenyl)methyl]-7H-purin-6-amine;[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate
• PubChem CID: 90450190
• Molecular Formula: C17H21BrN5O8P
• Molecular Weight: 534.26 g/mol
• Exact Mass: 533.03
• IUPAC Name: N-[(3-bromophenyl)methyl]-7H-purin-6-amine;[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate
• SMILES: Brc1cccc(CNc2ncnc3nc[nH]c23)c1.O=P(O)(O)OC[C@H]1OC(O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C12H10BrN5.C5H11O8P/c13-9-3-1-2-8(4-9)5-14-11-10-12(16-6-15-10)18-7-17-11;6-3-2(1-12-14(9,10)11)13-5(8)4(3)7/h1-4,6-7H,5H2,(H2,14,15,16,17,18);2-8H,1H2,(H2,9,10,11)/t;2-,3-,4-,5?/m.1/s1
• InChIKey: UORWJEZWPMTGLY-NWHVNECISA-N
• XLogP: 0.26
• TPSA: 203.17 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.26
LogP ≤ 5	0.26
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[(3-bromophenyl)methyl]-7H-purin-6-amine;[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate (CID 90450190) is N-[(3-bromophenyl)methyl]-7H-purin-6-amine;[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate.

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

The canonical SMILES for N-[(3-bromophenyl)methyl]-7H-purin-6-amine;[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate is Brc1cccc(CNc2ncnc3nc[nH]c23)c1.O=P(O)(O)OC[C@H]1OC(O)[C@H](O)[C@@H]1O.

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

The InChIKey is UORWJEZWPMTGLY-NWHVNECISA-N. The full InChI is InChI=1S/C12H10BrN5.C5H11O8P/c13-9-3-1-2-8(4-9)5-14-11-10-12(16-6-15-10)18-7-17-11;6-3-2(1-12-14(9,10)11)13-5(8)4(3)7/h1-4,6-7H,5H2,(H2,14,15,16,17,18);2-8H,1H2,(H2,9,10,11)/t;2-,3-,4-,5?/m.1/s1.

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

N-[(3-bromophenyl)methyl]-7H-purin-6-amine;[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 534.26 g/mol, XLogP of 0.26, 6 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-bromophenyl)methyl]-7H-purin-6-amine;[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 90450190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).