4,5-dimethoxy-2-[(7H-purin-6-ylamino)methyl]phenol

C14H15N5O3 — CID 123991801

IUPAC4,5-dimethoxy-2-[(7H-purin-6-ylamino)methyl]phenol
SMILESCOc1cc(O)c(CNc2ncnc3nc[nH]c23)cc1OC
InChIInChI=1S/C14H15N5O3/c1-21-10-3-8(9(20)4-11(10)22-2)5-15-13-12-14(17-6-16-12)19-7-18-13/h3-4,6-7,20H,5H2,1-2H3,(H2,15,16,17,18,19)
InChIKeyTULBWIJWVPUAFZ-UHFFFAOYSA-N
MW301.31 g/mol
LogP1.69
Rot. Bonds5

About 4,5-dimethoxy-2-[(7H-purin-6-ylamino)methyl]phenol

4,5-dimethoxy-2-[(7H-purin-6-ylamino)methyl]phenol (PubChem CID 123991801) has the molecular formula C14H15N5O3 and a molecular weight of 301.31 g/mol. Its IUPAC name is 4,5-dimethoxy-2-[(7H-purin-6-ylamino)methyl]phenol.

Molecular Properties

Compound Name4,5-dimethoxy-2-[(7H-purin-6-ylamino)methyl]phenol
PubChem CID123991801
Molecular FormulaC14H15N5O3
Molecular Weight301.31 g/mol
Exact Mass301.12
IUPAC Name4,5-dimethoxy-2-[(7H-purin-6-ylamino)methyl]phenol
SMILESCOc1cc(O)c(CNc2ncnc3nc[nH]c23)cc1OC
InChIInChI=1S/C14H15N5O3/c1-21-10-3-8(9(20)4-11(10)22-2)5-15-13-12-14(17-6-16-12)19-7-18-13/h3-4,6-7,20H,5H2,1-2H3,(H2,15,16,17,18,19)
InChIKeyTULBWIJWVPUAFZ-UHFFFAOYSA-N
XLogP1.69
TPSA105.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,4R)-3,4-dihydroxy-5-[4-hydroxy-2-methoxy-5-[(7H-purin-6-ylamino)methyl]phenoxy]oxolan-2-yl]methyl dihydrogen phosphate
CID 90450387
N-[(3,4-dimethoxyphenyl)methyl]-7H-purin-6-amine
CID 11529329
4-methoxy-2-[(7H-purin-6-ylamino)methyl]benzene-1,3-diol
CID 69243109
4-methoxy-3-[(7H-purin-6-ylamino)methyl]benzene-1,2-diol
CID 123322677
2-[(7H-purin-6-ylamino)methyl]benzene-1,4-diol
CID 69242422
3,6-dimethoxy-2-[(7H-purin-6-ylamino)methyl]phenol
CID 123171522
2,3,5-trimethoxy-6-[(7H-purin-6-ylamino)methyl]phenol
CID 90450176
4-amino-2-[(7H-purin-6-ylamino)methyl]phenol
CID 60874727
N-[[2-(3-fluorophenyl)-8-methoxyquinolin-3-yl]methyl]-7H-purin-6-amine;2-(3-fluorophenyl)-3-[(7H-purin-6-ylamino)methyl]quinolin-8-ol
CID 159126139
4-chloro-2-[(7H-purin-6-ylamino)methyl]phenol;methanesulfonic acid
CID 175873135
2-[(7H-purin-6-ylamino)methyl]benzene-1,3-diol
CID 69242881
5-chloro-2-[(7H-purin-6-ylamino)methyl]benzene-1,3-diol
CID 69243386

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-2-[(7H-purin-6-ylamino)methyl]phenol?
The IUPAC name of 4,5-dimethoxy-2-[(7H-purin-6-ylamino)methyl]phenol (CID 123991801) is 4,5-dimethoxy-2-[(7H-purin-6-ylamino)methyl]phenol.
What is the SMILES notation for 4,5-dimethoxy-2-[(7H-purin-6-ylamino)methyl]phenol?
The canonical SMILES for 4,5-dimethoxy-2-[(7H-purin-6-ylamino)methyl]phenol is COc1cc(O)c(CNc2ncnc3nc[nH]c23)cc1OC.
What is the InChIKey of 4,5-dimethoxy-2-[(7H-purin-6-ylamino)methyl]phenol?
The InChIKey is TULBWIJWVPUAFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O3/c1-21-10-3-8(9(20)4-11(10)22-2)5-15-13-12-14(17-6-16-12)19-7-18-13/h3-4,6-7,20H,5H2,1-2H3,(H2,15,16,17,18,19).
What are the key properties of 4,5-dimethoxy-2-[(7H-purin-6-ylamino)methyl]phenol?
4,5-dimethoxy-2-[(7H-purin-6-ylamino)methyl]phenol has a molecular weight of 301.31 g/mol, XLogP of 1.69, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-2-[(7H-purin-6-ylamino)methyl]phenol is sourced from PubChem (CID 123991801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).