3-iodo-2-[(7H-purin-6-ylamino)methyl]phenol

C12H10IN5O — CID 69243142

IUPAC3-iodo-2-[(7H-purin-6-ylamino)methyl]phenol
SMILESOc1cccc(I)c1CNc1ncnc2nc[nH]c12
InChIInChI=1S/C12H10IN5O/c13-8-2-1-3-9(19)7(8)4-14-11-10-12(16-5-15-10)18-6-17-11/h1-3,5-6,19H,4H2,(H2,14,15,16,17,18)
InChIKeyQMXRUBPJZUPHNM-UHFFFAOYSA-N
MW367.15 g/mol
LogP2.28
Rot. Bonds3

About 3-iodo-2-[(7H-purin-6-ylamino)methyl]phenol

3-iodo-2-[(7H-purin-6-ylamino)methyl]phenol (PubChem CID 69243142) has the molecular formula C12H10IN5O and a molecular weight of 367.15 g/mol. Its IUPAC name is 3-iodo-2-[(7H-purin-6-ylamino)methyl]phenol.

Molecular Properties

Compound Name3-iodo-2-[(7H-purin-6-ylamino)methyl]phenol
PubChem CID69243142
Molecular FormulaC12H10IN5O
Molecular Weight367.15 g/mol
Exact Mass366.99
IUPAC Name3-iodo-2-[(7H-purin-6-ylamino)methyl]phenol
SMILESOc1cccc(I)c1CNc1ncnc2nc[nH]c12
InChIInChI=1S/C12H10IN5O/c13-8-2-1-3-9(19)7(8)4-14-11-10-12(16-5-15-10)18-6-17-11/h1-3,5-6,19H,4H2,(H2,14,15,16,17,18)
InChIKeyQMXRUBPJZUPHNM-UHFFFAOYSA-N
XLogP2.28
TPSA86.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.15
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(7H-purin-6-ylamino)methyl]benzene-1,3-diol
CID 69242881
N-[(2,6-difluorophenyl)methyl]-7H-purin-6-amine
CID 69240317
5-chloro-2-[(7H-purin-6-ylamino)methyl]benzene-1,3-diol
CID 69243386
4-methoxy-2-[(7H-purin-6-ylamino)methyl]benzene-1,3-diol
CID 69243109
N-[(2-amino-6-chlorophenyl)methyl]-7H-purin-6-amine
CID 69242166
[3,5-dihydroxy-4-[(7H-purin-6-ylamino)methyl]phenyl] hypobromite
CID 69240765
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
(7H-purin-6-ylamino)methanol
CID 86209273
4-amino-2-[(7H-purin-6-ylamino)methyl]phenol
CID 60874727
2-[(7H-purin-6-ylamino)methyl]benzenesulfonic acid
CID 87748569

Frequently Asked Questions

What is the IUPAC name of 3-iodo-2-[(7H-purin-6-ylamino)methyl]phenol?
The IUPAC name of 3-iodo-2-[(7H-purin-6-ylamino)methyl]phenol (CID 69243142) is 3-iodo-2-[(7H-purin-6-ylamino)methyl]phenol.
What is the SMILES notation for 3-iodo-2-[(7H-purin-6-ylamino)methyl]phenol?
The canonical SMILES for 3-iodo-2-[(7H-purin-6-ylamino)methyl]phenol is Oc1cccc(I)c1CNc1ncnc2nc[nH]c12.
What is the InChIKey of 3-iodo-2-[(7H-purin-6-ylamino)methyl]phenol?
The InChIKey is QMXRUBPJZUPHNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10IN5O/c13-8-2-1-3-9(19)7(8)4-14-11-10-12(16-5-15-10)18-6-17-11/h1-3,5-6,19H,4H2,(H2,14,15,16,17,18).
What are the key properties of 3-iodo-2-[(7H-purin-6-ylamino)methyl]phenol?
3-iodo-2-[(7H-purin-6-ylamino)methyl]phenol has a molecular weight of 367.15 g/mol, XLogP of 2.28, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-2-[(7H-purin-6-ylamino)methyl]phenol is sourced from PubChem (CID 69243142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).