[1-[4-[7-[4-[4-[7-(3-acetamidophenyl)-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-5-yl]phenyl]phenyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]phenoxy]-2-methylpropan-2-yl] dihydrogen phosphate

C42H36N7O8P — CID 138555391

IUPAC[1-[4-[7-[4-[4-[7-(3-acetamidophenyl)-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-5-yl]phenyl]phenyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]phenoxy]-2-methylpropan-2-yl] dihydrogen phosphate
SMILESCC(=O)Nc1cccc(-c2cn(-c3ccc(-c4ccc(-n5cc(-c6ccc(OCC(C)(C)OP(=O)(O)O)cc6)c6c(=O)[nH]cnc65)cc4)cc3)c3c(=O)[nH]cnc23)c1
InChIInChI=1S/C42H36N7O8P/c1-25(50)47-30-6-4-5-29(19-30)35-21-48(38-37(35)43-23-46-41(38)52)31-13-7-26(8-14-31)27-9-15-32(16-10-27)49-20-34(36-39(49)44-24-45-40(36)51)28-11-17-33(18-12-28)56-22-42(2,3)57-58(53,54)55/h4-21,23-24H,22H2,1-3H3,(H,47,50)(H,43,46,52)(H,44,45,51)(H2,53,54,55)
InChIKeyDOJABKDWGWGWPW-UHFFFAOYSA-N
MW797.77 g/mol
LogP6.97
Rot. Bonds11

About [1-[4-[7-[4-[4-[7-(3-acetamidophenyl)-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-5-yl]phenyl]phenyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]phenoxy]-2-methylpropan-2-yl] dihydrogen phosphate

[1-[4-[7-[4-[4-[7-(3-acetamidophenyl)-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-5-yl]phenyl]phenyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]phenoxy]-2-methylpropan-2-yl] dihydrogen phosphate (PubChem CID 138555391) has the molecular formula C42H36N7O8P and a molecular weight of 797.77 g/mol. Its IUPAC name is [1-[4-[7-[4-[4-[7-(3-acetamidophenyl)-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-5-yl]phenyl]phenyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]phenoxy]-2-methylpropan-2-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[1-[4-[7-[4-[4-[7-(3-acetamidophenyl)-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-5-yl]phenyl]phenyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]phenoxy]-2-methylpropan-2-yl] dihydrogen phosphate
PubChem CID138555391
Molecular FormulaC42H36N7O8P
Molecular Weight797.77 g/mol
Exact Mass797.24
IUPAC Name[1-[4-[7-[4-[4-[7-(3-acetamidophenyl)-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-5-yl]phenyl]phenyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]phenoxy]-2-methylpropan-2-yl] dihydrogen phosphate
SMILESCC(=O)Nc1cccc(-c2cn(-c3ccc(-c4ccc(-n5cc(-c6ccc(OCC(C)(C)OP(=O)(O)O)cc6)c6c(=O)[nH]cnc65)cc4)cc3)c3c(=O)[nH]cnc23)c1
InChIInChI=1S/C42H36N7O8P/c1-25(50)47-30-6-4-5-29(19-30)35-21-48(38-37(35)43-23-46-41(38)52)31-13-7-26(8-14-31)27-9-15-32(16-10-27)49-20-34(36-39(49)44-24-45-40(36)51)28-11-17-33(18-12-28)56-22-42(2,3)57-58(53,54)55/h4-21,23-24H,22H2,1-3H3,(H,47,50)(H,43,46,52)(H,44,45,51)(H2,53,54,55)
InChIKeyDOJABKDWGWGWPW-UHFFFAOYSA-N
XLogP6.97
TPSA206.45 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.77
LogP ≤ 56.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [1-[4-[7-[4-[4-[7-(3-acetamidophenyl)-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-5-yl]phenyl]phenyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]phenoxy]-2-methylpropan-2-yl] dihydrogen phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[4-[7-[4-[4-[7-(3-acetamidophenyl)-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-5-yl]phenyl]phenyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]phenoxy]-2-methylpropan-2-yl] dihydrogen phosphate?
The IUPAC name of [1-[4-[7-[4-[4-[7-(3-acetamidophenyl)-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-5-yl]phenyl]phenyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]phenoxy]-2-methylpropan-2-yl] dihydrogen phosphate (CID 138555391) is [1-[4-[7-[4-[4-[7-(3-acetamidophenyl)-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-5-yl]phenyl]phenyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]phenoxy]-2-methylpropan-2-yl] dihydrogen phosphate.
What is the SMILES notation for [1-[4-[7-[4-[4-[7-(3-acetamidophenyl)-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-5-yl]phenyl]phenyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]phenoxy]-2-methylpropan-2-yl] dihydrogen phosphate?
The canonical SMILES for [1-[4-[7-[4-[4-[7-(3-acetamidophenyl)-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-5-yl]phenyl]phenyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]phenoxy]-2-methylpropan-2-yl] dihydrogen phosphate is CC(=O)Nc1cccc(-c2cn(-c3ccc(-c4ccc(-n5cc(-c6ccc(OCC(C)(C)OP(=O)(O)O)cc6)c6c(=O)[nH]cnc65)cc4)cc3)c3c(=O)[nH]cnc23)c1.
What is the InChIKey of [1-[4-[7-[4-[4-[7-(3-acetamidophenyl)-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-5-yl]phenyl]phenyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]phenoxy]-2-methylpropan-2-yl] dihydrogen phosphate?
The InChIKey is DOJABKDWGWGWPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36N7O8P/c1-25(50)47-30-6-4-5-29(19-30)35-21-48(38-37(35)43-23-46-41(38)52)31-13-7-26(8-14-31)27-9-15-32(16-10-27)49-20-34(36-39(49)44-24-45-40(36)51)28-11-17-33(18-12-28)56-22-42(2,3)57-58(53,54)55/h4-21,23-24H,22H2,1-3H3,(H,47,50)(H,43,46,52)(H,44,45,51)(H2,53,54,55).
What are the key properties of [1-[4-[7-[4-[4-[7-(3-acetamidophenyl)-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-5-yl]phenyl]phenyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]phenoxy]-2-methylpropan-2-yl] dihydrogen phosphate?
[1-[4-[7-[4-[4-[7-(3-acetamidophenyl)-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-5-yl]phenyl]phenyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]phenoxy]-2-methylpropan-2-yl] dihydrogen phosphate has a molecular weight of 797.77 g/mol, XLogP of 6.97, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[7-[4-[4-[7-(3-acetamidophenyl)-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-5-yl]phenyl]phenyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]phenoxy]-2-methylpropan-2-yl] dihydrogen phosphate is sourced from PubChem (CID 138555391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).