[3,5-dihydroxy-4-[(7H-purin-6-ylamino)methyl]phenyl] hypobromite

C12H10BrN5O3 — CID 69240765

IUPAC[3,5-dihydroxy-4-[(7H-purin-6-ylamino)methyl]phenyl] hypobromite
SMILESOc1cc(OBr)cc(O)c1CNc1ncnc2nc[nH]c12
InChIInChI=1S/C12H10BrN5O3/c13-21-6-1-8(19)7(9(20)2-6)3-14-11-10-12(16-4-15-10)18-5-17-11/h1-2,4-5,19-20H,3H2,(H2,14,15,16,17,18)
InChIKeySOJWHKBXDDNTAQ-UHFFFAOYSA-N
MW352.15 g/mol
LogP2.06
Rot. Bonds4

About [3,5-dihydroxy-4-[(7H-purin-6-ylamino)methyl]phenyl] hypobromite

[3,5-dihydroxy-4-[(7H-purin-6-ylamino)methyl]phenyl] hypobromite (PubChem CID 69240765) has the molecular formula C12H10BrN5O3 and a molecular weight of 352.15 g/mol. Its IUPAC name is [3,5-dihydroxy-4-[(7H-purin-6-ylamino)methyl]phenyl] hypobromite.

Molecular Properties

Compound Name[3,5-dihydroxy-4-[(7H-purin-6-ylamino)methyl]phenyl] hypobromite
PubChem CID69240765
Molecular FormulaC12H10BrN5O3
Molecular Weight352.15 g/mol
Exact Mass351.00
IUPAC Name[3,5-dihydroxy-4-[(7H-purin-6-ylamino)methyl]phenyl] hypobromite
SMILESOc1cc(OBr)cc(O)c1CNc1ncnc2nc[nH]c12
InChIInChI=1S/C12H10BrN5O3/c13-21-6-1-8(19)7(9(20)2-6)3-14-11-10-12(16-4-15-10)18-5-17-11/h1-2,4-5,19-20H,3H2,(H2,14,15,16,17,18)
InChIKeySOJWHKBXDDNTAQ-UHFFFAOYSA-N
XLogP2.06
TPSA116.18 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.15
LogP ≤ 52.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-[(7H-purin-6-ylamino)methyl]benzene-1,3-diol
CID 69243386
2-[(7H-purin-6-ylamino)methyl]benzene-1,3-diol
CID 69242881
3-iodo-2-[(7H-purin-6-ylamino)methyl]phenol
CID 69243142
2-[(7H-purin-6-ylamino)methyl]benzene-1,4-diol
CID 69242422
2,3,5-trimethoxy-6-[(7H-purin-6-ylamino)methyl]phenol
CID 90450176
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
3,6-dimethoxy-2-[(7H-purin-6-ylamino)methyl]phenol
CID 123171522
4,5-dimethoxy-2-[(7H-purin-6-ylamino)methyl]phenol
CID 123991801
N-[(4-bromothiophen-2-yl)methyl]-7H-purin-6-amine
CID 47282308
(7H-purin-6-ylamino)methanol
CID 86209273
N-[(3,5-dibromo-4-methoxyphenyl)methyl]-7H-purin-6-amine
CID 10223442

Frequently Asked Questions

What is the IUPAC name of [3,5-dihydroxy-4-[(7H-purin-6-ylamino)methyl]phenyl] hypobromite?
The IUPAC name of [3,5-dihydroxy-4-[(7H-purin-6-ylamino)methyl]phenyl] hypobromite (CID 69240765) is [3,5-dihydroxy-4-[(7H-purin-6-ylamino)methyl]phenyl] hypobromite.
What is the SMILES notation for [3,5-dihydroxy-4-[(7H-purin-6-ylamino)methyl]phenyl] hypobromite?
The canonical SMILES for [3,5-dihydroxy-4-[(7H-purin-6-ylamino)methyl]phenyl] hypobromite is Oc1cc(OBr)cc(O)c1CNc1ncnc2nc[nH]c12.
What is the InChIKey of [3,5-dihydroxy-4-[(7H-purin-6-ylamino)methyl]phenyl] hypobromite?
The InChIKey is SOJWHKBXDDNTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN5O3/c13-21-6-1-8(19)7(9(20)2-6)3-14-11-10-12(16-4-15-10)18-5-17-11/h1-2,4-5,19-20H,3H2,(H2,14,15,16,17,18).
What are the key properties of [3,5-dihydroxy-4-[(7H-purin-6-ylamino)methyl]phenyl] hypobromite?
[3,5-dihydroxy-4-[(7H-purin-6-ylamino)methyl]phenyl] hypobromite has a molecular weight of 352.15 g/mol, XLogP of 2.06, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dihydroxy-4-[(7H-purin-6-ylamino)methyl]phenyl] hypobromite is sourced from PubChem (CID 69240765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).