5-(2-aminopurin-9-yl)-3,3-bis(hydroxymethyl)-1-(4-phenoxyphenyl)pentan-1-one

C24H25N5O4 — CID 67779244

IUPAC5-(2-aminopurin-9-yl)-3,3-bis(hydroxymethyl)-1-(4-phenoxyphenyl)pentan-1-one
SMILESNc1ncc2ncn(CCC(CO)(CO)CC(=O)c3ccc(Oc4ccccc4)cc3)c2n1
InChIInChI=1S/C24H25N5O4/c25-23-26-13-20-22(28-23)29(16-27-20)11-10-24(14-30,15-31)12-21(32)17-6-8-19(9-7-17)33-18-4-2-1-3-5-18/h1-9,13,16,30-31H,10-12,14-15H2,(H2,25,26,28)
InChIKeyFCSXUSKTRPMGSU-UHFFFAOYSA-N
MW447.50 g/mol
LogP2.83
Rot. Bonds10

About 5-(2-aminopurin-9-yl)-3,3-bis(hydroxymethyl)-1-(4-phenoxyphenyl)pentan-1-one

5-(2-aminopurin-9-yl)-3,3-bis(hydroxymethyl)-1-(4-phenoxyphenyl)pentan-1-one (PubChem CID 67779244) has the molecular formula C24H25N5O4 and a molecular weight of 447.50 g/mol. Its IUPAC name is 5-(2-aminopurin-9-yl)-3,3-bis(hydroxymethyl)-1-(4-phenoxyphenyl)pentan-1-one.

Molecular Properties

Compound Name5-(2-aminopurin-9-yl)-3,3-bis(hydroxymethyl)-1-(4-phenoxyphenyl)pentan-1-one
PubChem CID67779244
Molecular FormulaC24H25N5O4
Molecular Weight447.50 g/mol
Exact Mass447.19
IUPAC Name5-(2-aminopurin-9-yl)-3,3-bis(hydroxymethyl)-1-(4-phenoxyphenyl)pentan-1-one
SMILESNc1ncc2ncn(CCC(CO)(CO)CC(=O)c3ccc(Oc4ccccc4)cc3)c2n1
InChIInChI=1S/C24H25N5O4/c25-23-26-13-20-22(28-23)29(16-27-20)11-10-24(14-30,15-31)12-21(32)17-6-8-19(9-7-17)33-18-4-2-1-3-5-18/h1-9,13,16,30-31H,10-12,14-15H2,(H2,25,26,28)
InChIKeyFCSXUSKTRPMGSU-UHFFFAOYSA-N
XLogP2.83
TPSA136.38 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-(2-aminopurin-9-yl)-3,3-bis(hydroxymethyl)-1-(4-phenoxyphenyl)pentan-1-one?
The IUPAC name of 5-(2-aminopurin-9-yl)-3,3-bis(hydroxymethyl)-1-(4-phenoxyphenyl)pentan-1-one (CID 67779244) is 5-(2-aminopurin-9-yl)-3,3-bis(hydroxymethyl)-1-(4-phenoxyphenyl)pentan-1-one.
What is the SMILES notation for 5-(2-aminopurin-9-yl)-3,3-bis(hydroxymethyl)-1-(4-phenoxyphenyl)pentan-1-one?
The canonical SMILES for 5-(2-aminopurin-9-yl)-3,3-bis(hydroxymethyl)-1-(4-phenoxyphenyl)pentan-1-one is Nc1ncc2ncn(CCC(CO)(CO)CC(=O)c3ccc(Oc4ccccc4)cc3)c2n1.
What is the InChIKey of 5-(2-aminopurin-9-yl)-3,3-bis(hydroxymethyl)-1-(4-phenoxyphenyl)pentan-1-one?
The InChIKey is FCSXUSKTRPMGSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O4/c25-23-26-13-20-22(28-23)29(16-27-20)11-10-24(14-30,15-31)12-21(32)17-6-8-19(9-7-17)33-18-4-2-1-3-5-18/h1-9,13,16,30-31H,10-12,14-15H2,(H2,25,26,28).
What are the key properties of 5-(2-aminopurin-9-yl)-3,3-bis(hydroxymethyl)-1-(4-phenoxyphenyl)pentan-1-one?
5-(2-aminopurin-9-yl)-3,3-bis(hydroxymethyl)-1-(4-phenoxyphenyl)pentan-1-one has a molecular weight of 447.50 g/mol, XLogP of 2.83, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminopurin-9-yl)-3,3-bis(hydroxymethyl)-1-(4-phenoxyphenyl)pentan-1-one is sourced from PubChem (CID 67779244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).