N-[9-[(2R,4S,5S)-4,5-dihydroxyoxolan-2-yl]-6-[(4-iodophenyl)methoxy]purin-2-yl]acetamide

C18H18IN5O5 — CID 10673300

IUPACN-[9-[(2R,4S,5S)-4,5-dihydroxyoxolan-2-yl]-6-[(4-iodophenyl)methoxy]purin-2-yl]acetamide
SMILESCC(=O)Nc1nc(OCc2ccc(I)cc2)c2ncn([C@H]3C[C@H](O)[C@@H](O)O3)c2n1
InChIInChI=1S/C18H18IN5O5/c1-9(25)21-18-22-15-14(20-8-24(15)13-6-12(26)17(27)29-13)16(23-18)28-7-10-2-4-11(19)5-3-10/h2-5,8,12-13,17,26-27H,6-7H2,1H3,(H,21,22,23,25)/t12-,13+,17-/m0/s1
InChIKeyFWTVYWIGZWTGNT-AHIWAGSCSA-N
MW511.28 g/mol
LogP1.57
Rot. Bonds5

About N-[9-[(2R,4S,5S)-4,5-dihydroxyoxolan-2-yl]-6-[(4-iodophenyl)methoxy]purin-2-yl]acetamide

N-[9-[(2R,4S,5S)-4,5-dihydroxyoxolan-2-yl]-6-[(4-iodophenyl)methoxy]purin-2-yl]acetamide (PubChem CID 10673300) has the molecular formula C18H18IN5O5 and a molecular weight of 511.28 g/mol. Its IUPAC name is N-[9-[(2R,4S,5S)-4,5-dihydroxyoxolan-2-yl]-6-[(4-iodophenyl)methoxy]purin-2-yl]acetamide.

Molecular Properties

Compound NameN-[9-[(2R,4S,5S)-4,5-dihydroxyoxolan-2-yl]-6-[(4-iodophenyl)methoxy]purin-2-yl]acetamide
PubChem CID10673300
Molecular FormulaC18H18IN5O5
Molecular Weight511.28 g/mol
Exact Mass511.04
IUPAC NameN-[9-[(2R,4S,5S)-4,5-dihydroxyoxolan-2-yl]-6-[(4-iodophenyl)methoxy]purin-2-yl]acetamide
SMILESCC(=O)Nc1nc(OCc2ccc(I)cc2)c2ncn([C@H]3C[C@H](O)[C@@H](O)O3)c2n1
InChIInChI=1S/C18H18IN5O5/c1-9(25)21-18-22-15-14(20-8-24(15)13-6-12(26)17(27)29-13)16(23-18)28-7-10-2-4-11(19)5-3-10/h2-5,8,12-13,17,26-27H,6-7H2,1H3,(H,21,22,23,25)/t12-,13+,17-/m0/s1
InChIKeyFWTVYWIGZWTGNT-AHIWAGSCSA-N
XLogP1.57
TPSA131.62 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.28
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-yl]-2-methylpropanamide
CID 131885644
[(2R,3R,5S)-5-[2-acetamido-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-3-acetyloxyoxolan-2-yl]methyl acetate
CID 100911038
[4-[[9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-(2-methylpropanoylamino)purin-6-yl]oxymethyl]phenyl] 2,2-dimethylpropanoate
CID 169173808
[6-ethoxy-9-(oxan-2-yl)purin-2-yl]urea
CID 102100714
N-[9-[(2R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-tritylmorpholin-2-yl]-6-[(4-methylphenyl)methoxy]purin-2-yl]-2-methylpropanamide
CID 170719592
2,2,2-trifluoro-N-[9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,3,4,5,6-pentafluorophenoxy)purin-2-yl]acetamide
CID 118606041
9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[(4-iodophenyl)methylamino]-1H-purin-6-one
CID 136916109
[5-[6-(2,5-dichlorophenoxy)-2-(2-methylpropanoylamino)purin-9-yl]-2-propyloxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 90738774
[9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-(2-methylpropanoylamino)purin-6-yl] N,N-diphenylcarbamate
CID 4979330
4-[[4-[[2-amino-9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]oxymethyl]phenoxy]methyl]-7-(diethylamino)chromen-2-one
CID 166679511
5-[[2-amino-9-[4-hydroxy-5-[(2-phosphorosodiphosphanyl)methyl]oxolan-2-yl]purin-6-yl]oxymethyl]-2-azido-N-methylbenzamide
CID 58214277
[(2R,3S,5R)-3-acetyloxy-5-[2-(2-trimethylsilylethoxycarbonylamino)-6-(2-trimethylsilyloxyethoxy)purin-9-yl]oxolan-2-yl]methyl acetate
CID 102072045

Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,4S,5S)-4,5-dihydroxyoxolan-2-yl]-6-[(4-iodophenyl)methoxy]purin-2-yl]acetamide?
The IUPAC name of N-[9-[(2R,4S,5S)-4,5-dihydroxyoxolan-2-yl]-6-[(4-iodophenyl)methoxy]purin-2-yl]acetamide (CID 10673300) is N-[9-[(2R,4S,5S)-4,5-dihydroxyoxolan-2-yl]-6-[(4-iodophenyl)methoxy]purin-2-yl]acetamide.
What is the SMILES notation for N-[9-[(2R,4S,5S)-4,5-dihydroxyoxolan-2-yl]-6-[(4-iodophenyl)methoxy]purin-2-yl]acetamide?
The canonical SMILES for N-[9-[(2R,4S,5S)-4,5-dihydroxyoxolan-2-yl]-6-[(4-iodophenyl)methoxy]purin-2-yl]acetamide is CC(=O)Nc1nc(OCc2ccc(I)cc2)c2ncn([C@H]3C[C@H](O)[C@@H](O)O3)c2n1.
What is the InChIKey of N-[9-[(2R,4S,5S)-4,5-dihydroxyoxolan-2-yl]-6-[(4-iodophenyl)methoxy]purin-2-yl]acetamide?
The InChIKey is FWTVYWIGZWTGNT-AHIWAGSCSA-N. The full InChI is InChI=1S/C18H18IN5O5/c1-9(25)21-18-22-15-14(20-8-24(15)13-6-12(26)17(27)29-13)16(23-18)28-7-10-2-4-11(19)5-3-10/h2-5,8,12-13,17,26-27H,6-7H2,1H3,(H,21,22,23,25)/t12-,13+,17-/m0/s1.
What are the key properties of N-[9-[(2R,4S,5S)-4,5-dihydroxyoxolan-2-yl]-6-[(4-iodophenyl)methoxy]purin-2-yl]acetamide?
N-[9-[(2R,4S,5S)-4,5-dihydroxyoxolan-2-yl]-6-[(4-iodophenyl)methoxy]purin-2-yl]acetamide has a molecular weight of 511.28 g/mol, XLogP of 1.57, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(2R,4S,5S)-4,5-dihydroxyoxolan-2-yl]-6-[(4-iodophenyl)methoxy]purin-2-yl]acetamide is sourced from PubChem (CID 10673300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).