2-[4-[(2,6-diaminopurin-9-yl)methyl]phenyl]phenol

C18H16N6O — CID 90332954

IUPAC2-[4-[(2,6-diaminopurin-9-yl)methyl]phenyl]phenol
SMILESNc1nc(N)c2ncn(Cc3ccc(-c4ccccc4O)cc3)c2n1
InChIInChI=1S/C18H16N6O/c19-16-15-17(23-18(20)22-16)24(10-21-15)9-11-5-7-12(8-6-11)13-3-1-2-4-14(13)25/h1-8,10,25H,9H2,(H4,19,20,22,23)
InChIKeyJXXODQXRWJCRGS-UHFFFAOYSA-N
MW332.37 g/mol
LogP2.41
Rot. Bonds3

About 2-[4-[(2,6-diaminopurin-9-yl)methyl]phenyl]phenol

2-[4-[(2,6-diaminopurin-9-yl)methyl]phenyl]phenol (PubChem CID 90332954) has the molecular formula C18H16N6O and a molecular weight of 332.37 g/mol. Its IUPAC name is 2-[4-[(2,6-diaminopurin-9-yl)methyl]phenyl]phenol.

Molecular Properties

Compound Name2-[4-[(2,6-diaminopurin-9-yl)methyl]phenyl]phenol
PubChem CID90332954
Molecular FormulaC18H16N6O
Molecular Weight332.37 g/mol
Exact Mass332.14
IUPAC Name2-[4-[(2,6-diaminopurin-9-yl)methyl]phenyl]phenol
SMILESNc1nc(N)c2ncn(Cc3ccc(-c4ccccc4O)cc3)c2n1
InChIInChI=1S/C18H16N6O/c19-16-15-17(23-18(20)22-16)24(10-21-15)9-11-5-7-12(8-6-11)13-3-1-2-4-14(13)25/h1-8,10,25H,9H2,(H4,19,20,22,23)
InChIKeyJXXODQXRWJCRGS-UHFFFAOYSA-N
XLogP2.41
TPSA115.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.37
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2,6-diaminopurin-9-yl)methyl]phenyl]phenol?
The IUPAC name of 2-[4-[(2,6-diaminopurin-9-yl)methyl]phenyl]phenol (CID 90332954) is 2-[4-[(2,6-diaminopurin-9-yl)methyl]phenyl]phenol.
What is the SMILES notation for 2-[4-[(2,6-diaminopurin-9-yl)methyl]phenyl]phenol?
The canonical SMILES for 2-[4-[(2,6-diaminopurin-9-yl)methyl]phenyl]phenol is Nc1nc(N)c2ncn(Cc3ccc(-c4ccccc4O)cc3)c2n1.
What is the InChIKey of 2-[4-[(2,6-diaminopurin-9-yl)methyl]phenyl]phenol?
The InChIKey is JXXODQXRWJCRGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O/c19-16-15-17(23-18(20)22-16)24(10-21-15)9-11-5-7-12(8-6-11)13-3-1-2-4-14(13)25/h1-8,10,25H,9H2,(H4,19,20,22,23).
What are the key properties of 2-[4-[(2,6-diaminopurin-9-yl)methyl]phenyl]phenol?
2-[4-[(2,6-diaminopurin-9-yl)methyl]phenyl]phenol has a molecular weight of 332.37 g/mol, XLogP of 2.41, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2,6-diaminopurin-9-yl)methyl]phenyl]phenol is sourced from PubChem (CID 90332954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).