2-amino-9-[2-[[(3-bromophenyl)methoxy-[(2-methyl-3-oxobutan-2-yl)amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-chlorophenyl)methoxy-[(2-methyl-3-oxobutan-2-yl)amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[(2-methyl-3-oxobutan-2-yl)amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-isocyanophenyl)methoxy-(3-oxobutan-2-ylamino)phosphoryl]methoxy]ethyl]-1H-purin-6-one

C80H102BrClFN25O20P4 — CID 159692407

About 2-amino-9-[2-[[(3-bromophenyl)methoxy-[(2-methyl-3-oxobutan-2-yl)amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-chlorophenyl)methoxy-[(2-methyl-3-oxobutan-2-yl)amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[(2-methyl-3-oxobutan-2-yl)amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-isocyanophenyl)methoxy-(3-oxobutan-2-ylamino)phosphoryl]methoxy]ethyl]-1H-purin-6-one

2-amino-9-[2-[[(3-bromophenyl)methoxy-[(2-methyl-3-oxobutan-2-yl)amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-chlorophenyl)methoxy-[(2-methyl-3-oxobutan-2-yl)amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[(2-methyl-3-oxobutan-2-yl)amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-isocyanophenyl)methoxy-(3-oxobutan-2-ylamino)phosphoryl]methoxy]ethyl]-1H-purin-6-one (PubChem CID 159692407) has the molecular formula C80H102BrClFN25O20P4 and a molecular weight of 1992.10 g/mol. Its IUPAC name is 2-amino-9-[2-[[(3-bromophenyl)methoxy-[(2-methyl-3-oxobutan-2-yl)amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-chlorophenyl)methoxy-[(2-methyl-3-oxobutan-2-yl)amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[(2-methyl-3-oxobutan-2-yl)amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-isocyanophenyl)methoxy-(3-oxobutan-2-ylamino)phosphoryl]methoxy]ethyl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[2-[[(3-bromophenyl)methoxy-[(2-methyl-3-oxobutan-2-yl)amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-chlorophenyl)methoxy-[(2-methyl-3-oxobutan-2-yl)amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[(2-methyl-3-oxobutan-2-yl)amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-isocyanophenyl)methoxy-(3-oxobutan-2-ylamino)phosphoryl]methoxy]ethyl]-1H-purin-6-one
• PubChem CID: 159692407
• Molecular Formula: C80H102BrClFN25O20P4
• Molecular Weight: 1992.10 g/mol
• Exact Mass: 1989.55
• IUPAC Name: 2-amino-9-[2-[[(3-bromophenyl)methoxy-[(2-methyl-3-oxobutan-2-yl)amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-chlorophenyl)methoxy-[(2-methyl-3-oxobutan-2-yl)amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[(2-methyl-3-oxobutan-2-yl)amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-isocyanophenyl)methoxy-(3-oxobutan-2-ylamino)phosphoryl]methoxy]ethyl]-1H-purin-6-one
• SMILES: CC(=O)C(C)(C)NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1cccc(Br)c1.CC(=O)C(C)(C)NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1cccc(Cl)c1.CC(=O)C(C)(C)NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1cccc(F)c1.[C-]#[N+]c1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)NC(C)C(C)=O)cc1
• InChI: InChI=1S/C20H26BrN6O5P.C20H26ClN6O5P.C20H26FN6O5P.C20H24N7O5P/c3*1-13(28)20(2,3)26-33(30,32-10-14-5-4-6-15(21)9-14)12-31-8-7-27-11-23-16-17(27)24-19(22)25-18(16)29;1-13(14(2)28)26-33(30,32-10-15-4-6-16(22-3)7-5-15)12-31-9-8-27-11-23-17-18(27)24-20(21)25-19(17)29/h3*4-6,9,11H,7-8,10,12H2,1-3H3,(H,26,30)(H3,22,24,25,29);4-7,11,13H,8-10,12H2,1-2H3,(H,26,30)(H3,21,24,25,29)
• InChIKey: MWOTZYSRSMIIOK-UHFFFAOYSA-N
• XLogP: 9.89
• TPSA: 621.24 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 36
• Rotatable Bonds: 44
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1992.10
LogP ≤ 5	9.89
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[2-[[(3-bromophenyl)methoxy-[(2-methyl-3-oxobutan-2-yl)amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-chlorophenyl)methoxy-[(2-methyl-3-oxobutan-2-yl)amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[(2-methyl-3-oxobutan-2-yl)amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-isocyanophenyl)methoxy-(3-oxobutan-2-ylamino)phosphoryl]methoxy]ethyl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[2-[[(3-bromophenyl)methoxy-[(2-methyl-3-oxobutan-2-yl)amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-chlorophenyl)methoxy-[(2-methyl-3-oxobutan-2-yl)amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[(2-methyl-3-oxobutan-2-yl)amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-isocyanophenyl)methoxy-(3-oxobutan-2-ylamino)phosphoryl]methoxy]ethyl]-1H-purin-6-one (CID 159692407) is 2-amino-9-[2-[[(3-bromophenyl)methoxy-[(2-methyl-3-oxobutan-2-yl)amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-chlorophenyl)methoxy-[(2-methyl-3-oxobutan-2-yl)amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[(2-methyl-3-oxobutan-2-yl)amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-isocyanophenyl)methoxy-(3-oxobutan-2-ylamino)phosphoryl]methoxy]ethyl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[2-[[(3-bromophenyl)methoxy-[(2-methyl-3-oxobutan-2-yl)amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-chlorophenyl)methoxy-[(2-methyl-3-oxobutan-2-yl)amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[(2-methyl-3-oxobutan-2-yl)amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-isocyanophenyl)methoxy-(3-oxobutan-2-ylamino)phosphoryl]methoxy]ethyl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[2-[[(3-bromophenyl)methoxy-[(2-methyl-3-oxobutan-2-yl)amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-chlorophenyl)methoxy-[(2-methyl-3-oxobutan-2-yl)amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[(2-methyl-3-oxobutan-2-yl)amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-isocyanophenyl)methoxy-(3-oxobutan-2-ylamino)phosphoryl]methoxy]ethyl]-1H-purin-6-one is CC(=O)C(C)(C)NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1cccc(Br)c1.CC(=O)C(C)(C)NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1cccc(Cl)c1.CC(=O)C(C)(C)NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1cccc(F)c1.[C-]#[N+]c1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)NC(C)C(C)=O)cc1.

What is the InChIKey of 2-amino-9-[2-[[(3-bromophenyl)methoxy-[(2-methyl-3-oxobutan-2-yl)amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-chlorophenyl)methoxy-[(2-methyl-3-oxobutan-2-yl)amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[(2-methyl-3-oxobutan-2-yl)amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-isocyanophenyl)methoxy-(3-oxobutan-2-ylamino)phosphoryl]methoxy]ethyl]-1H-purin-6-one?

The InChIKey is MWOTZYSRSMIIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BrN6O5P.C20H26ClN6O5P.C20H26FN6O5P.C20H24N7O5P/c3*1-13(28)20(2,3)26-33(30,32-10-14-5-4-6-15(21)9-14)12-31-8-7-27-11-23-16-17(27)24-19(22)25-18(16)29;1-13(14(2)28)26-33(30,32-10-15-4-6-16(22-3)7-5-15)12-31-9-8-27-11-23-17-18(27)24-20(21)25-19(17)29/h3*4-6,9,11H,7-8,10,12H2,1-3H3,(H,26,30)(H3,22,24,25,29);4-7,11,13H,8-10,12H2,1-2H3,(H,26,30)(H3,21,24,25,29).

What are the key properties of 2-amino-9-[2-[[(3-bromophenyl)methoxy-[(2-methyl-3-oxobutan-2-yl)amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-chlorophenyl)methoxy-[(2-methyl-3-oxobutan-2-yl)amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[(2-methyl-3-oxobutan-2-yl)amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-isocyanophenyl)methoxy-(3-oxobutan-2-ylamino)phosphoryl]methoxy]ethyl]-1H-purin-6-one?

2-amino-9-[2-[[(3-bromophenyl)methoxy-[(2-methyl-3-oxobutan-2-yl)amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-chlorophenyl)methoxy-[(2-methyl-3-oxobutan-2-yl)amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[(2-methyl-3-oxobutan-2-yl)amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-isocyanophenyl)methoxy-(3-oxobutan-2-ylamino)phosphoryl]methoxy]ethyl]-1H-purin-6-one has a molecular weight of 1992.10 g/mol, XLogP of 9.89, 44 rotatable bonds, 12 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[2-[[(3-bromophenyl)methoxy-[(2-methyl-3-oxobutan-2-yl)amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-chlorophenyl)methoxy-[(2-methyl-3-oxobutan-2-yl)amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[(2-methyl-3-oxobutan-2-yl)amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-isocyanophenyl)methoxy-(3-oxobutan-2-ylamino)phosphoryl]methoxy]ethyl]-1H-purin-6-one is sourced from PubChem (CID 159692407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).