5-[4-[3-methyl-3-[methyl(phenylmethoxy)phosphoryl]oxybutoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;[2-methyl-4-[4-(4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]butan-2-yl] dihydrogen phosphate

C54H56N6O11P2 — CID 158562090

About 5-[4-[3-methyl-3-[methyl(phenylmethoxy)phosphoryl]oxybutoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;[2-methyl-4-[4-(4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]butan-2-yl] dihydrogen phosphate

5-[4-[3-methyl-3-[methyl(phenylmethoxy)phosphoryl]oxybutoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;[2-methyl-4-[4-(4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]butan-2-yl] dihydrogen phosphate (PubChem CID 158562090) has the molecular formula C54H56N6O11P2 and a molecular weight of 1027.02 g/mol. Its IUPAC name is 5-[4-[3-methyl-3-[methyl(phenylmethoxy)phosphoryl]oxybutoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;[2-methyl-4-[4-(4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]butan-2-yl] dihydrogen phosphate.

Molecular Properties

• Compound Name: 5-[4-[3-methyl-3-[methyl(phenylmethoxy)phosphoryl]oxybutoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;[2-methyl-4-[4-(4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]butan-2-yl] dihydrogen phosphate
• PubChem CID: 158562090
• Molecular Formula: C54H56N6O11P2
• Molecular Weight: 1027.02 g/mol
• Exact Mass: 1026.35
• IUPAC Name: 5-[4-[3-methyl-3-[methyl(phenylmethoxy)phosphoryl]oxybutoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;[2-methyl-4-[4-(4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]butan-2-yl] dihydrogen phosphate
• SMILES: CC(C)(CCOc1ccc(-c2cn(-c3ccccc3)c3nc[nH]c(=O)c23)cc1)OP(=O)(O)O.CC(C)(CCOc1ccc(-c2cn(-c3ccccc3)c3nc[nH]c(=O)c23)cc1)OP(C)(=O)OCc1ccccc1
• InChI: InChI=1S/C31H32N3O5P.C23H24N3O6P/c1-31(2,39-40(3,36)38-21-23-10-6-4-7-11-23)18-19-37-26-16-14-24(15-17-26)27-20-34(25-12-8-5-9-13-25)29-28(27)30(35)33-22-32-29;1-23(2,32-33(28,29)30)12-13-31-18-10-8-16(9-11-18)19-14-26(17-6-4-3-5-7-17)21-20(19)22(27)25-15-24-21/h4-17,20,22H,18-19,21H2,1-3H3,(H,32,33,35);3-11,14-15H,12-13H2,1-2H3,(H,24,25,27)(H2,28,29,30)
• InChIKey: HQZXAMYWQIMDLC-UHFFFAOYSA-N
• XLogP: 11.02
• TPSA: 222.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1027.02
LogP ≤ 5	11.02
H-Bond Donors ≤ 5	4
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 5-[4-[3-methyl-3-[methyl(phenylmethoxy)phosphoryl]oxybutoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;[2-methyl-4-[4-(4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]butan-2-yl] dihydrogen phosphate?

The IUPAC name of 5-[4-[3-methyl-3-[methyl(phenylmethoxy)phosphoryl]oxybutoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;[2-methyl-4-[4-(4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]butan-2-yl] dihydrogen phosphate (CID 158562090) is 5-[4-[3-methyl-3-[methyl(phenylmethoxy)phosphoryl]oxybutoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;[2-methyl-4-[4-(4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]butan-2-yl] dihydrogen phosphate.

What is the SMILES notation for 5-[4-[3-methyl-3-[methyl(phenylmethoxy)phosphoryl]oxybutoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;[2-methyl-4-[4-(4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]butan-2-yl] dihydrogen phosphate?

The canonical SMILES for 5-[4-[3-methyl-3-[methyl(phenylmethoxy)phosphoryl]oxybutoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;[2-methyl-4-[4-(4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]butan-2-yl] dihydrogen phosphate is CC(C)(CCOc1ccc(-c2cn(-c3ccccc3)c3nc[nH]c(=O)c23)cc1)OP(=O)(O)O.CC(C)(CCOc1ccc(-c2cn(-c3ccccc3)c3nc[nH]c(=O)c23)cc1)OP(C)(=O)OCc1ccccc1.

What is the InChIKey of 5-[4-[3-methyl-3-[methyl(phenylmethoxy)phosphoryl]oxybutoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;[2-methyl-4-[4-(4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]butan-2-yl] dihydrogen phosphate?

The InChIKey is HQZXAMYWQIMDLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N3O5P.C23H24N3O6P/c1-31(2,39-40(3,36)38-21-23-10-6-4-7-11-23)18-19-37-26-16-14-24(15-17-26)27-20-34(25-12-8-5-9-13-25)29-28(27)30(35)33-22-32-29;1-23(2,32-33(28,29)30)12-13-31-18-10-8-16(9-11-18)19-14-26(17-6-4-3-5-7-17)21-20(19)22(27)25-15-24-21/h4-17,20,22H,18-19,21H2,1-3H3,(H,32,33,35);3-11,14-15H,12-13H2,1-2H3,(H,24,25,27)(H2,28,29,30).

What are the key properties of 5-[4-[3-methyl-3-[methyl(phenylmethoxy)phosphoryl]oxybutoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;[2-methyl-4-[4-(4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]butan-2-yl] dihydrogen phosphate?

5-[4-[3-methyl-3-[methyl(phenylmethoxy)phosphoryl]oxybutoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;[2-methyl-4-[4-(4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]butan-2-yl] dihydrogen phosphate has a molecular weight of 1027.02 g/mol, XLogP of 11.02, 19 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[3-methyl-3-[methyl(phenylmethoxy)phosphoryl]oxybutoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;[2-methyl-4-[4-(4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]butan-2-yl] dihydrogen phosphate is sourced from PubChem (CID 158562090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).