2-[(7H-purin-6-ylamino)methyl]benzenesulfonic acid

C12H11N5O3S — CID 87748569

IUPAC2-[(7H-purin-6-ylamino)methyl]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccccc1CNc1ncnc2nc[nH]c12
InChIInChI=1S/C12H11N5O3S/c18-21(19,20)9-4-2-1-3-8(9)5-13-11-10-12(15-6-14-10)17-7-16-11/h1-4,6-7H,5H2,(H,18,19,20)(H2,13,14,15,16,17)
InChIKeyMXRKRIWYTXSKRU-UHFFFAOYSA-N
MW305.32 g/mol
LogP1.21
Rot. Bonds4

About 2-[(7H-purin-6-ylamino)methyl]benzenesulfonic acid

2-[(7H-purin-6-ylamino)methyl]benzenesulfonic acid (PubChem CID 87748569) has the molecular formula C12H11N5O3S and a molecular weight of 305.32 g/mol. Its IUPAC name is 2-[(7H-purin-6-ylamino)methyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[(7H-purin-6-ylamino)methyl]benzenesulfonic acid
PubChem CID87748569
Molecular FormulaC12H11N5O3S
Molecular Weight305.32 g/mol
Exact Mass305.06
IUPAC Name2-[(7H-purin-6-ylamino)methyl]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccccc1CNc1ncnc2nc[nH]c12
InChIInChI=1S/C12H11N5O3S/c18-21(19,20)9-4-2-1-3-8(9)5-13-11-10-12(15-6-14-10)17-7-16-11/h1-4,6-7H,5H2,(H,18,19,20)(H2,13,14,15,16,17)
InChIKeyMXRKRIWYTXSKRU-UHFFFAOYSA-N
XLogP1.21
TPSA120.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.32
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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
2-[(7H-purin-6-ylamino)methyl]benzene-1,4-diol
CID 69242422
(7H-purin-6-ylamino)methanol
CID 86209273
4-amino-2-[(7H-purin-6-ylamino)methyl]phenol
CID 60874727
N-[(2-amino-3-propan-2-ylphenyl)methyl]-7H-purin-6-amine
CID 67542477
N-[(2,6-difluorophenyl)methyl]-7H-purin-6-amine
CID 69240317
3-iodo-2-[(7H-purin-6-ylamino)methyl]phenol
CID 69243142
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-7H-purin-6-amine
CID 133385463
4-(7H-purin-6-ylamino)benzenesulfonic acid
CID 22147127
N-[(3-fluoro-4-pyridinyl)methyl]-7H-purin-6-amine
CID 171679663
N-(furan-2-ylmethyl)-7H-purin-6-amine;propan-2-one
CID 141179189

Frequently Asked Questions

What is the IUPAC name of 2-[(7H-purin-6-ylamino)methyl]benzenesulfonic acid?
The IUPAC name of 2-[(7H-purin-6-ylamino)methyl]benzenesulfonic acid (CID 87748569) is 2-[(7H-purin-6-ylamino)methyl]benzenesulfonic acid.
What is the SMILES notation for 2-[(7H-purin-6-ylamino)methyl]benzenesulfonic acid?
The canonical SMILES for 2-[(7H-purin-6-ylamino)methyl]benzenesulfonic acid is O=S(=O)(O)c1ccccc1CNc1ncnc2nc[nH]c12.
What is the InChIKey of 2-[(7H-purin-6-ylamino)methyl]benzenesulfonic acid?
The InChIKey is MXRKRIWYTXSKRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O3S/c18-21(19,20)9-4-2-1-3-8(9)5-13-11-10-12(15-6-14-10)17-7-16-11/h1-4,6-7H,5H2,(H,18,19,20)(H2,13,14,15,16,17).
What are the key properties of 2-[(7H-purin-6-ylamino)methyl]benzenesulfonic acid?
2-[(7H-purin-6-ylamino)methyl]benzenesulfonic acid has a molecular weight of 305.32 g/mol, XLogP of 1.21, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7H-purin-6-ylamino)methyl]benzenesulfonic acid is sourced from PubChem (CID 87748569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).