2,3,5-trimethoxy-6-[(7H-purin-6-ylamino)methyl]phenol

C15H17N5O4 — CID 90450176

IUPAC2,3,5-trimethoxy-6-[(7H-purin-6-ylamino)methyl]phenol
SMILESCOc1cc(OC)c(OC)c(O)c1CNc1ncnc2nc[nH]c12
InChIInChI=1S/C15H17N5O4/c1-22-9-4-10(23-2)13(24-3)12(21)8(9)5-16-14-11-15(18-6-17-11)20-7-19-14/h4,6-7,21H,5H2,1-3H3,(H2,16,17,18,19,20)
InChIKeySXPXLZSPUZYHRM-UHFFFAOYSA-N
MW331.33 g/mol
LogP1.70
Rot. Bonds6

About 2,3,5-trimethoxy-6-[(7H-purin-6-ylamino)methyl]phenol

2,3,5-trimethoxy-6-[(7H-purin-6-ylamino)methyl]phenol (PubChem CID 90450176) has the molecular formula C15H17N5O4 and a molecular weight of 331.33 g/mol. Its IUPAC name is 2,3,5-trimethoxy-6-[(7H-purin-6-ylamino)methyl]phenol.

Molecular Properties

Compound Name2,3,5-trimethoxy-6-[(7H-purin-6-ylamino)methyl]phenol
PubChem CID90450176
Molecular FormulaC15H17N5O4
Molecular Weight331.33 g/mol
Exact Mass331.13
IUPAC Name2,3,5-trimethoxy-6-[(7H-purin-6-ylamino)methyl]phenol
SMILESCOc1cc(OC)c(OC)c(O)c1CNc1ncnc2nc[nH]c12
InChIInChI=1S/C15H17N5O4/c1-22-9-4-10(23-2)13(24-3)12(21)8(9)5-16-14-11-15(18-6-17-11)20-7-19-14/h4,6-7,21H,5H2,1-3H3,(H2,16,17,18,19,20)
InChIKeySXPXLZSPUZYHRM-UHFFFAOYSA-N
XLogP1.70
TPSA114.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3,6-dimethoxy-2-[(7H-purin-6-ylamino)methyl]phenol
CID 123171522
4-methoxy-3-[(7H-purin-6-ylamino)methyl]benzene-1,2-diol
CID 123322677
4-methoxy-2-[(7H-purin-6-ylamino)methyl]benzene-1,3-diol
CID 69243109
4,5-dimethoxy-2-[(7H-purin-6-ylamino)methyl]phenol
CID 123991801
N-[(3,5-dibromo-4-methoxyphenyl)methyl]-7H-purin-6-amine
CID 10223442
N-[(3,4-dimethoxyphenyl)methyl]-7H-purin-6-amine
CID 11529329
[3,5-dihydroxy-4-[(7H-purin-6-ylamino)methyl]phenyl] hypobromite
CID 69240765
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
3-iodo-2-[(7H-purin-6-ylamino)methyl]phenol
CID 69243142
N-[(3,5-dimethylphenyl)methyl]-7H-purin-6-amine
CID 58205175
(7H-purin-6-ylamino)methanol
CID 86209273

Frequently Asked Questions

What is the IUPAC name of 2,3,5-trimethoxy-6-[(7H-purin-6-ylamino)methyl]phenol?
The IUPAC name of 2,3,5-trimethoxy-6-[(7H-purin-6-ylamino)methyl]phenol (CID 90450176) is 2,3,5-trimethoxy-6-[(7H-purin-6-ylamino)methyl]phenol.
What is the SMILES notation for 2,3,5-trimethoxy-6-[(7H-purin-6-ylamino)methyl]phenol?
The canonical SMILES for 2,3,5-trimethoxy-6-[(7H-purin-6-ylamino)methyl]phenol is COc1cc(OC)c(OC)c(O)c1CNc1ncnc2nc[nH]c12.
What is the InChIKey of 2,3,5-trimethoxy-6-[(7H-purin-6-ylamino)methyl]phenol?
The InChIKey is SXPXLZSPUZYHRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O4/c1-22-9-4-10(23-2)13(24-3)12(21)8(9)5-16-14-11-15(18-6-17-11)20-7-19-14/h4,6-7,21H,5H2,1-3H3,(H2,16,17,18,19,20).
What are the key properties of 2,3,5-trimethoxy-6-[(7H-purin-6-ylamino)methyl]phenol?
2,3,5-trimethoxy-6-[(7H-purin-6-ylamino)methyl]phenol has a molecular weight of 331.33 g/mol, XLogP of 1.70, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trimethoxy-6-[(7H-purin-6-ylamino)methyl]phenol is sourced from PubChem (CID 90450176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).