[6-[(4-hydroxy-2-methoxyphenyl)methylamino]-7H-purin-2-yl] methanesulfonate

C14H15N5O5S — CID 162356565

IUPAC[6-[(4-hydroxy-2-methoxyphenyl)methylamino]-7H-purin-2-yl] methanesulfonate
SMILESCOc1cc(O)ccc1CNc1nc(OS(C)(=O)=O)nc2nc[nH]c12
InChIInChI=1S/C14H15N5O5S/c1-23-10-5-9(20)4-3-8(10)6-15-12-11-13(17-7-16-11)19-14(18-12)24-25(2,21)22/h3-5,7,20H,6H2,1-2H3,(H2,15,16,17,18,19)
InChIKeyMMPJDOWVABYUAP-UHFFFAOYSA-N
MW365.37 g/mol
LogP1.02
Rot. Bonds6

About [6-[(4-hydroxy-2-methoxyphenyl)methylamino]-7H-purin-2-yl] methanesulfonate

[6-[(4-hydroxy-2-methoxyphenyl)methylamino]-7H-purin-2-yl] methanesulfonate (PubChem CID 162356565) has the molecular formula C14H15N5O5S and a molecular weight of 365.37 g/mol. Its IUPAC name is [6-[(4-hydroxy-2-methoxyphenyl)methylamino]-7H-purin-2-yl] methanesulfonate.

Molecular Properties

Compound Name[6-[(4-hydroxy-2-methoxyphenyl)methylamino]-7H-purin-2-yl] methanesulfonate
PubChem CID162356565
Molecular FormulaC14H15N5O5S
Molecular Weight365.37 g/mol
Exact Mass365.08
IUPAC Name[6-[(4-hydroxy-2-methoxyphenyl)methylamino]-7H-purin-2-yl] methanesulfonate
SMILESCOc1cc(O)ccc1CNc1nc(OS(C)(=O)=O)nc2nc[nH]c12
InChIInChI=1S/C14H15N5O5S/c1-23-10-5-9(20)4-3-8(10)6-15-12-11-13(17-7-16-11)19-14(18-12)24-25(2,21)22/h3-5,7,20H,6H2,1-2H3,(H2,15,16,17,18,19)
InChIKeyMMPJDOWVABYUAP-UHFFFAOYSA-N
XLogP1.02
TPSA139.32 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.37
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[6-[(5-chloro-2-hydroxyphenyl)methylamino]-7H-purin-2-yl] methanesulfonate
CID 162356575
[6-[(3-chloro-5-hydroxyphenyl)methylamino]-7H-purin-2-yl] methanesulfonate
CID 162356536
[6-[(3-chlorophenyl)methylamino]-7H-purin-2-yl] methanesulfonate
CID 162356591
4,5-dimethoxy-2-[(7H-purin-6-ylamino)methyl]phenol
CID 123991801
2-[(7H-purin-6-ylamino)methyl]benzene-1,4-diol
CID 69242422
6-N-[(3,4,5-trimethoxyphenyl)methyl]-7H-purine-2,6-diamine
CID 86271803
(4-hydroxy-2-methoxyphenyl)methanesulfonyl chloride
CID 117345788
4-[[(2-amino-7H-purin-6-yl)amino]methyl]phenol
CID 86271711
4-chloro-2-[(7H-purin-6-ylamino)methyl]phenol;methanesulfonic acid
CID 175873135
6-[(2-hydroxy-3-methoxyphenyl)methylamino]-3,7-dihydropurine-2-thione
CID 86663302
2-chloro-N-[(2-chloro-6-methoxyphenyl)methyl]-7H-purin-6-amine
CID 103293198
3,6-dimethoxy-2-[(7H-purin-6-ylamino)methyl]phenol
CID 123171522

Frequently Asked Questions

What is the IUPAC name of [6-[(4-hydroxy-2-methoxyphenyl)methylamino]-7H-purin-2-yl] methanesulfonate?
The IUPAC name of [6-[(4-hydroxy-2-methoxyphenyl)methylamino]-7H-purin-2-yl] methanesulfonate (CID 162356565) is [6-[(4-hydroxy-2-methoxyphenyl)methylamino]-7H-purin-2-yl] methanesulfonate.
What is the SMILES notation for [6-[(4-hydroxy-2-methoxyphenyl)methylamino]-7H-purin-2-yl] methanesulfonate?
The canonical SMILES for [6-[(4-hydroxy-2-methoxyphenyl)methylamino]-7H-purin-2-yl] methanesulfonate is COc1cc(O)ccc1CNc1nc(OS(C)(=O)=O)nc2nc[nH]c12.
What is the InChIKey of [6-[(4-hydroxy-2-methoxyphenyl)methylamino]-7H-purin-2-yl] methanesulfonate?
The InChIKey is MMPJDOWVABYUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O5S/c1-23-10-5-9(20)4-3-8(10)6-15-12-11-13(17-7-16-11)19-14(18-12)24-25(2,21)22/h3-5,7,20H,6H2,1-2H3,(H2,15,16,17,18,19).
What are the key properties of [6-[(4-hydroxy-2-methoxyphenyl)methylamino]-7H-purin-2-yl] methanesulfonate?
[6-[(4-hydroxy-2-methoxyphenyl)methylamino]-7H-purin-2-yl] methanesulfonate has a molecular weight of 365.37 g/mol, XLogP of 1.02, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(4-hydroxy-2-methoxyphenyl)methylamino]-7H-purin-2-yl] methanesulfonate is sourced from PubChem (CID 162356565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).