[(2R,3S)-5-(6-amino-2-iodopurin-9-yl)-3-(4-methylphenoxy)oxolan-2-yl]methanol

C17H18IN5O3 — CID 88641514

IUPAC[(2R,3S)-5-(6-amino-2-iodopurin-9-yl)-3-(4-methylphenoxy)oxolan-2-yl]methanol
SMILESCc1ccc(O[C@H]2CC(n3cnc4c(N)nc(I)nc43)O[C@@H]2CO)cc1
InChIInChI=1S/C17H18IN5O3/c1-9-2-4-10(5-3-9)25-11-6-13(26-12(11)7-24)23-8-20-14-15(19)21-17(18)22-16(14)23/h2-5,8,11-13,24H,6-7H2,1H3,(H2,19,21,22)/t11-,12+,13?/m0/s1
InChIKeyKTUKXPVUYRVGMX-LAGVYOHYSA-N
MW467.27 g/mol
LogP2.05
Rot. Bonds4

About [(2R,3S)-5-(6-amino-2-iodopurin-9-yl)-3-(4-methylphenoxy)oxolan-2-yl]methanol

[(2R,3S)-5-(6-amino-2-iodopurin-9-yl)-3-(4-methylphenoxy)oxolan-2-yl]methanol (PubChem CID 88641514) has the molecular formula C17H18IN5O3 and a molecular weight of 467.27 g/mol. Its IUPAC name is [(2R,3S)-5-(6-amino-2-iodopurin-9-yl)-3-(4-methylphenoxy)oxolan-2-yl]methanol.

Molecular Properties

Compound Name[(2R,3S)-5-(6-amino-2-iodopurin-9-yl)-3-(4-methylphenoxy)oxolan-2-yl]methanol
PubChem CID88641514
Molecular FormulaC17H18IN5O3
Molecular Weight467.27 g/mol
Exact Mass467.05
IUPAC Name[(2R,3S)-5-(6-amino-2-iodopurin-9-yl)-3-(4-methylphenoxy)oxolan-2-yl]methanol
SMILESCc1ccc(O[C@H]2CC(n3cnc4c(N)nc(I)nc43)O[C@@H]2CO)cc1
InChIInChI=1S/C17H18IN5O3/c1-9-2-4-10(5-3-9)25-11-6-13(26-12(11)7-24)23-8-20-14-15(19)21-17(18)22-16(14)23/h2-5,8,11-13,24H,6-7H2,1H3,(H2,19,21,22)/t11-,12+,13?/m0/s1
InChIKeyKTUKXPVUYRVGMX-LAGVYOHYSA-N
XLogP2.05
TPSA108.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.27
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2R,5R)-5-(6-amino-2-iodopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 57002489
[6-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl] 4-methylbenzenesulfonate
CID 15216867
5-(6-amino-2-hydrazinylpurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 154718024
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate
CID 88525855
(3R,5S,7R)-7-(2,6-diaminopurin-9-yl)-2-(hydroxymethyl)oxepane-3,4,5-triol
CID 58940460
(2R,3S,5R)-5-(4-aminoimidazo[4,5-d]triazin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 10933976
[(2S,3R,5R)-5-(6-amino-2-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]methanol
CID 101038148
[(2R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-fluorooxolan-2-yl]methanol
CID 57318996
2-amino-9-[5-(hydroxymethyl)-4-methoxyoxolan-2-yl]-1H-purin-6-one
CID 136931549
[(2S)-5-(6-amino-2-methylpurin-9-yl)oxolan-2-yl]methanol
CID 143654262
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxyphosphonamidous acid
CID 22875104
(2R,3S,5R)-5-(6-amino-2-azidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 510979

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-5-(6-amino-2-iodopurin-9-yl)-3-(4-methylphenoxy)oxolan-2-yl]methanol?
The IUPAC name of [(2R,3S)-5-(6-amino-2-iodopurin-9-yl)-3-(4-methylphenoxy)oxolan-2-yl]methanol (CID 88641514) is [(2R,3S)-5-(6-amino-2-iodopurin-9-yl)-3-(4-methylphenoxy)oxolan-2-yl]methanol.
What is the SMILES notation for [(2R,3S)-5-(6-amino-2-iodopurin-9-yl)-3-(4-methylphenoxy)oxolan-2-yl]methanol?
The canonical SMILES for [(2R,3S)-5-(6-amino-2-iodopurin-9-yl)-3-(4-methylphenoxy)oxolan-2-yl]methanol is Cc1ccc(O[C@H]2CC(n3cnc4c(N)nc(I)nc43)O[C@@H]2CO)cc1.
What is the InChIKey of [(2R,3S)-5-(6-amino-2-iodopurin-9-yl)-3-(4-methylphenoxy)oxolan-2-yl]methanol?
The InChIKey is KTUKXPVUYRVGMX-LAGVYOHYSA-N. The full InChI is InChI=1S/C17H18IN5O3/c1-9-2-4-10(5-3-9)25-11-6-13(26-12(11)7-24)23-8-20-14-15(19)21-17(18)22-16(14)23/h2-5,8,11-13,24H,6-7H2,1H3,(H2,19,21,22)/t11-,12+,13?/m0/s1.
What are the key properties of [(2R,3S)-5-(6-amino-2-iodopurin-9-yl)-3-(4-methylphenoxy)oxolan-2-yl]methanol?
[(2R,3S)-5-(6-amino-2-iodopurin-9-yl)-3-(4-methylphenoxy)oxolan-2-yl]methanol has a molecular weight of 467.27 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-5-(6-amino-2-iodopurin-9-yl)-3-(4-methylphenoxy)oxolan-2-yl]methanol is sourced from PubChem (CID 88641514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).