N-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-7H-purin-6-amine;[(2R,3S,4R,5R)-3,4-dihydroxy-5-purin-9-yloxolan-2-yl]methyl dihydrogen phosphate

C23H24ClFN9O7P — CID 71253643

About N-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-7H-purin-6-amine;[(2R,3S,4R,5R)-3,4-dihydroxy-5-purin-9-yloxolan-2-yl]methyl dihydrogen phosphate

N-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-7H-purin-6-amine;[(2R,3S,4R,5R)-3,4-dihydroxy-5-purin-9-yloxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 71253643) has the molecular formula C23H24ClFN9O7P and a molecular weight of 623.93 g/mol. Its IUPAC name is N-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-7H-purin-6-amine;[(2R,3S,4R,5R)-3,4-dihydroxy-5-purin-9-yloxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: N-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-7H-purin-6-amine;[(2R,3S,4R,5R)-3,4-dihydroxy-5-purin-9-yloxolan-2-yl]methyl dihydrogen phosphate
• PubChem CID: 71253643
• Molecular Formula: C23H24ClFN9O7P
• Molecular Weight: 623.93 g/mol
• Exact Mass: 623.12
• IUPAC Name: N-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-7H-purin-6-amine;[(2R,3S,4R,5R)-3,4-dihydroxy-5-purin-9-yloxolan-2-yl]methyl dihydrogen phosphate
• SMILES: Cc1ccc(F)c(CNc2ncnc3nc[nH]c23)c1Cl.O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3cncnc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C13H11ClFN5.C10H13N4O7P/c1-7-2-3-9(15)8(10(7)14)4-16-12-11-13(18-5-17-11)20-6-19-12;15-7-6(2-20-22(17,18)19)21-10(8(7)16)14-4-13-5-1-11-3-12-9(5)14/h2-3,5-6H,4H2,1H3,(H2,16,17,18,19,20);1,3-4,6-8,10,15-16H,2H2,(H2,17,18,19)/t;6-,7-,8-,10-/m.1/s1
• InChIKey: NINIMWVFGGOUJE-WSVRLGEUSA-N
• XLogP: 1.62
• TPSA: 226.54 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	623.93
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-7H-purin-6-amine;[(2R,3S,4R,5R)-3,4-dihydroxy-5-purin-9-yloxolan-2-yl]methyl dihydrogen phosphate?

The IUPAC name of N-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-7H-purin-6-amine;[(2R,3S,4R,5R)-3,4-dihydroxy-5-purin-9-yloxolan-2-yl]methyl dihydrogen phosphate (CID 71253643) is N-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-7H-purin-6-amine;[(2R,3S,4R,5R)-3,4-dihydroxy-5-purin-9-yloxolan-2-yl]methyl dihydrogen phosphate.

What is the SMILES notation for N-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-7H-purin-6-amine;[(2R,3S,4R,5R)-3,4-dihydroxy-5-purin-9-yloxolan-2-yl]methyl dihydrogen phosphate?

The canonical SMILES for N-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-7H-purin-6-amine;[(2R,3S,4R,5R)-3,4-dihydroxy-5-purin-9-yloxolan-2-yl]methyl dihydrogen phosphate is Cc1ccc(F)c(CNc2ncnc3nc[nH]c23)c1Cl.O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3cncnc32)[C@H](O)[C@@H]1O.

What is the InChIKey of N-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-7H-purin-6-amine;[(2R,3S,4R,5R)-3,4-dihydroxy-5-purin-9-yloxolan-2-yl]methyl dihydrogen phosphate?

The InChIKey is NINIMWVFGGOUJE-WSVRLGEUSA-N. The full InChI is InChI=1S/C13H11ClFN5.C10H13N4O7P/c1-7-2-3-9(15)8(10(7)14)4-16-12-11-13(18-5-17-11)20-6-19-12;15-7-6(2-20-22(17,18)19)21-10(8(7)16)14-4-13-5-1-11-3-12-9(5)14/h2-3,5-6H,4H2,1H3,(H2,16,17,18,19,20);1,3-4,6-8,10,15-16H,2H2,(H2,17,18,19)/t;6-,7-,8-,10-/m.1/s1.

What are the key properties of N-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-7H-purin-6-amine;[(2R,3S,4R,5R)-3,4-dihydroxy-5-purin-9-yloxolan-2-yl]methyl dihydrogen phosphate?

N-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-7H-purin-6-amine;[(2R,3S,4R,5R)-3,4-dihydroxy-5-purin-9-yloxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 623.93 g/mol, XLogP of 1.62, 7 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-7H-purin-6-amine;[(2R,3S,4R,5R)-3,4-dihydroxy-5-purin-9-yloxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 71253643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).