6-amino-2-(benzylamino)-9-[[3-(dimethylphosphorylmethyl)phenyl]methyl]-7H-purin-8-one

C22H25N6O2P — CID 71141156

IUPAC6-amino-2-(benzylamino)-9-[[3-(dimethylphosphorylmethyl)phenyl]methyl]-7H-purin-8-one
SMILESCP(C)(=O)Cc1cccc(Cn2c(=O)[nH]c3c(N)nc(NCc4ccccc4)nc32)c1
InChIInChI=1S/C22H25N6O2P/c1-31(2,30)14-17-10-6-9-16(11-17)13-28-20-18(25-22(28)29)19(23)26-21(27-20)24-12-15-7-4-3-5-8-15/h3-11H,12-14H2,1-2H3,(H,25,29)(H3,23,24,26,27)
InChIKeyQBIXMCDJFBCCEH-UHFFFAOYSA-N
MW436.46 g/mol
LogP3.48
Rot. Bonds7

About 6-amino-2-(benzylamino)-9-[[3-(dimethylphosphorylmethyl)phenyl]methyl]-7H-purin-8-one

6-amino-2-(benzylamino)-9-[[3-(dimethylphosphorylmethyl)phenyl]methyl]-7H-purin-8-one (PubChem CID 71141156) has the molecular formula C22H25N6O2P and a molecular weight of 436.46 g/mol. Its IUPAC name is 6-amino-2-(benzylamino)-9-[[3-(dimethylphosphorylmethyl)phenyl]methyl]-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-2-(benzylamino)-9-[[3-(dimethylphosphorylmethyl)phenyl]methyl]-7H-purin-8-one
PubChem CID71141156
Molecular FormulaC22H25N6O2P
Molecular Weight436.46 g/mol
Exact Mass436.18
IUPAC Name6-amino-2-(benzylamino)-9-[[3-(dimethylphosphorylmethyl)phenyl]methyl]-7H-purin-8-one
SMILESCP(C)(=O)Cc1cccc(Cn2c(=O)[nH]c3c(N)nc(NCc4ccccc4)nc32)c1
InChIInChI=1S/C22H25N6O2P/c1-31(2,30)14-17-10-6-9-16(11-17)13-28-20-18(25-22(28)29)19(23)26-21(27-20)24-12-15-7-4-3-5-8-15/h3-11H,12-14H2,1-2H3,(H,25,29)(H3,23,24,26,27)
InChIKeyQBIXMCDJFBCCEH-UHFFFAOYSA-N
XLogP3.48
TPSA118.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-(benzylamino)-9-[[3-(dimethylphosphorylmethyl)phenyl]methyl]-7H-purin-8-one?
The IUPAC name of 6-amino-2-(benzylamino)-9-[[3-(dimethylphosphorylmethyl)phenyl]methyl]-7H-purin-8-one (CID 71141156) is 6-amino-2-(benzylamino)-9-[[3-(dimethylphosphorylmethyl)phenyl]methyl]-7H-purin-8-one.
What is the SMILES notation for 6-amino-2-(benzylamino)-9-[[3-(dimethylphosphorylmethyl)phenyl]methyl]-7H-purin-8-one?
The canonical SMILES for 6-amino-2-(benzylamino)-9-[[3-(dimethylphosphorylmethyl)phenyl]methyl]-7H-purin-8-one is CP(C)(=O)Cc1cccc(Cn2c(=O)[nH]c3c(N)nc(NCc4ccccc4)nc32)c1.
What is the InChIKey of 6-amino-2-(benzylamino)-9-[[3-(dimethylphosphorylmethyl)phenyl]methyl]-7H-purin-8-one?
The InChIKey is QBIXMCDJFBCCEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N6O2P/c1-31(2,30)14-17-10-6-9-16(11-17)13-28-20-18(25-22(28)29)19(23)26-21(27-20)24-12-15-7-4-3-5-8-15/h3-11H,12-14H2,1-2H3,(H,25,29)(H3,23,24,26,27).
What are the key properties of 6-amino-2-(benzylamino)-9-[[3-(dimethylphosphorylmethyl)phenyl]methyl]-7H-purin-8-one?
6-amino-2-(benzylamino)-9-[[3-(dimethylphosphorylmethyl)phenyl]methyl]-7H-purin-8-one has a molecular weight of 436.46 g/mol, XLogP of 3.48, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-(benzylamino)-9-[[3-(dimethylphosphorylmethyl)phenyl]methyl]-7H-purin-8-one is sourced from PubChem (CID 71141156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).