[4-[(2-amino-9-iodopurin-6-yl)oxymethyl]phenyl]methanol

C13H12IN5O2 — CID 176574929

IUPAC[4-[(2-amino-9-iodopurin-6-yl)oxymethyl]phenyl]methanol
SMILESNc1nc(OCc2ccc(CO)cc2)c2ncn(I)c2n1
InChIInChI=1S/C13H12IN5O2/c14-19-7-16-10-11(19)17-13(15)18-12(10)21-6-9-3-1-8(5-20)2-4-9/h1-4,7,20H,5-6H2,(H2,15,17,18)
InChIKeyWZCDRXOEYMEUEI-UHFFFAOYSA-N
MW397.18 g/mol
LogP1.68
Rot. Bonds4

About [4-[(2-amino-9-iodopurin-6-yl)oxymethyl]phenyl]methanol

[4-[(2-amino-9-iodopurin-6-yl)oxymethyl]phenyl]methanol (PubChem CID 176574929) has the molecular formula C13H12IN5O2 and a molecular weight of 397.18 g/mol. Its IUPAC name is [4-[(2-amino-9-iodopurin-6-yl)oxymethyl]phenyl]methanol.

Molecular Properties

Compound Name[4-[(2-amino-9-iodopurin-6-yl)oxymethyl]phenyl]methanol
PubChem CID176574929
Molecular FormulaC13H12IN5O2
Molecular Weight397.18 g/mol
Exact Mass397.00
IUPAC Name[4-[(2-amino-9-iodopurin-6-yl)oxymethyl]phenyl]methanol
SMILESNc1nc(OCc2ccc(CO)cc2)c2ncn(I)c2n1
InChIInChI=1S/C13H12IN5O2/c14-19-7-16-10-11(19)17-13(15)18-12(10)21-6-9-3-1-8(5-20)2-4-9/h1-4,7,20H,5-6H2,(H2,15,17,18)
InChIKeyWZCDRXOEYMEUEI-UHFFFAOYSA-N
XLogP1.68
TPSA99.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.18
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-[(2-amino-9-iodopurin-6-yl)oxymethyl]phenyl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-amino-6-phenylmethoxypurin-9-yl)methanol
CID 91583081
methyl 2-(2-amino-6-phenylmethoxypurin-9-yl)acetate
CID 10425718
4-[[2-amino-6-[(4-iodophenyl)methoxy]purin-9-yl]methyl]-N,N',N'-triethylbenzohydrazide
CID 91038675
(2R,4R,5R)-2-(2-amino-6-phenylmethoxypurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 71313823
(2S)-1-(2-amino-6-phenylmethoxypurin-9-yl)-3-methoxypropan-2-ol
CID 67451064
9-heptan-3-yl-6-[[4-(methoxymethyl)phenyl]methoxy]purin-2-amine
CID 176553541
9-[2-(2-diethoxyphosphorylpropan-2-yloxy)ethyl]-6-phenylmethoxypurin-2-amine
CID 15667236
4-[[4-(methoxymethyl)phenyl]methoxy]-7-methylpyrrolo[2,3-d]pyrimidin-2-amine
CID 176574895
9-[[(2S,3S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]methyl]-6-phenylmethoxypurin-2-amine
CID 11801419
(3S)-4-(2-amino-6-phenylmethoxypurin-9-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 101219528
[(2R,3S,5R)-5-(2-amino-6-phenylmethoxypurin-9-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate
CID 10145997
5-(2-amino-6-phenylmethoxypurin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-2-(phenylmethoxymethyl)cyclopentan-1-ol
CID 142675437

Frequently Asked Questions

What is the IUPAC name of [4-[(2-amino-9-iodopurin-6-yl)oxymethyl]phenyl]methanol?
The IUPAC name of [4-[(2-amino-9-iodopurin-6-yl)oxymethyl]phenyl]methanol (CID 176574929) is [4-[(2-amino-9-iodopurin-6-yl)oxymethyl]phenyl]methanol.
What is the SMILES notation for [4-[(2-amino-9-iodopurin-6-yl)oxymethyl]phenyl]methanol?
The canonical SMILES for [4-[(2-amino-9-iodopurin-6-yl)oxymethyl]phenyl]methanol is Nc1nc(OCc2ccc(CO)cc2)c2ncn(I)c2n1.
What is the InChIKey of [4-[(2-amino-9-iodopurin-6-yl)oxymethyl]phenyl]methanol?
The InChIKey is WZCDRXOEYMEUEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12IN5O2/c14-19-7-16-10-11(19)17-13(15)18-12(10)21-6-9-3-1-8(5-20)2-4-9/h1-4,7,20H,5-6H2,(H2,15,17,18).
What are the key properties of [4-[(2-amino-9-iodopurin-6-yl)oxymethyl]phenyl]methanol?
[4-[(2-amino-9-iodopurin-6-yl)oxymethyl]phenyl]methanol has a molecular weight of 397.18 g/mol, XLogP of 1.68, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-amino-9-iodopurin-6-yl)oxymethyl]phenyl]methanol is sourced from PubChem (CID 176574929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).