[(2R,3R)-5-[2-(4-aminobut-2-ynylamino)-6-sulfanylidene-3H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl hypoiodite

C14H17IN6O4S — CID 71220312

IUPAC[(2R,3R)-5-[2-(4-aminobut-2-ynylamino)-6-sulfanylidene-3H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl hypoiodite
SMILESNCC#CCNc1nc(=S)c2ncn(C3O[C@H](COI)[C@H](O)C3O)c2[nH]1
InChIInChI=1S/C14H17IN6O4S/c15-24-5-7-9(22)10(23)13(25-7)21-6-18-8-11(21)19-14(20-12(8)26)17-4-2-1-3-16/h6-7,9-10,13,22-23H,3-5,16H2,(H2,17,19,20,26)/t7-,9+,10?,13?/m1/s1
InChIKeySBHJIHWBUPUTSI-SUEJUAHQSA-N
MW492.30 g/mol
LogP-0.15
Rot. Bonds5

About [(2R,3R)-5-[2-(4-aminobut-2-ynylamino)-6-sulfanylidene-3H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl hypoiodite

[(2R,3R)-5-[2-(4-aminobut-2-ynylamino)-6-sulfanylidene-3H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl hypoiodite (PubChem CID 71220312) has the molecular formula C14H17IN6O4S and a molecular weight of 492.30 g/mol. Its IUPAC name is [(2R,3R)-5-[2-(4-aminobut-2-ynylamino)-6-sulfanylidene-3H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl hypoiodite.

Molecular Properties

Compound Name[(2R,3R)-5-[2-(4-aminobut-2-ynylamino)-6-sulfanylidene-3H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl hypoiodite
PubChem CID71220312
Molecular FormulaC14H17IN6O4S
Molecular Weight492.30 g/mol
Exact Mass492.01
IUPAC Name[(2R,3R)-5-[2-(4-aminobut-2-ynylamino)-6-sulfanylidene-3H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl hypoiodite
SMILESNCC#CCNc1nc(=S)c2ncn(C3O[C@H](COI)[C@H](O)C3O)c2[nH]1
InChIInChI=1S/C14H17IN6O4S/c15-24-5-7-9(22)10(23)13(25-7)21-6-18-8-11(21)19-14(20-12(8)26)17-4-2-1-3-16/h6-7,9-10,13,22-23H,3-5,16H2,(H2,17,19,20,26)/t7-,9+,10?,13?/m1/s1
InChIKeySBHJIHWBUPUTSI-SUEJUAHQSA-N
XLogP-0.15
TPSA143.47 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.30
LogP ≤ 5-0.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-(4-aminobut-2-ynylamino)-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione
CID 163764587
2-amino-N-[4-[[9-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-sulfanylidene-3H-purin-2-yl]amino]but-2-ynyl]-3-hydroxybutanamide
CID 149494353
2-amino-9-[(2R,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]-3H-purine-6-thione
CID 87824975
3-amino-4-[4-[[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-sulfanylidene-3H-purin-2-yl]amino]butylamino]-4-oxobutanoic acid
CID 67477622
2-[(E)-4-[[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-sulfanylidene-3H-purin-2-yl]amino]but-2-enyl]guanidine
CID 67477636
2-amino-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione
CID 7458589
[(2R,3S,4R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 3035439
[(2R,3S,4R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium
CID 57370387
2-amino-9-[(2R,5R)-5-[[[(2R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-3H-purine-6-thione
CID 170732482
9-[(4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2-methyl-3H-purine-6-thione
CID 159188436
9-[(2R,3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2-methyl-3H-purine-6-thione
CID 90276030
2-(6-aminohexa-2,4-diynylamino)-9-[1-[(2R)-1,3,4-trihydroxybutan-2-yl]oxyethyl]-3H-purine-6-thione
CID 89006814

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-5-[2-(4-aminobut-2-ynylamino)-6-sulfanylidene-3H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl hypoiodite?
The IUPAC name of [(2R,3R)-5-[2-(4-aminobut-2-ynylamino)-6-sulfanylidene-3H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl hypoiodite (CID 71220312) is [(2R,3R)-5-[2-(4-aminobut-2-ynylamino)-6-sulfanylidene-3H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl hypoiodite.
What is the SMILES notation for [(2R,3R)-5-[2-(4-aminobut-2-ynylamino)-6-sulfanylidene-3H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl hypoiodite?
The canonical SMILES for [(2R,3R)-5-[2-(4-aminobut-2-ynylamino)-6-sulfanylidene-3H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl hypoiodite is NCC#CCNc1nc(=S)c2ncn(C3O[C@H](COI)[C@H](O)C3O)c2[nH]1.
What is the InChIKey of [(2R,3R)-5-[2-(4-aminobut-2-ynylamino)-6-sulfanylidene-3H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl hypoiodite?
The InChIKey is SBHJIHWBUPUTSI-SUEJUAHQSA-N. The full InChI is InChI=1S/C14H17IN6O4S/c15-24-5-7-9(22)10(23)13(25-7)21-6-18-8-11(21)19-14(20-12(8)26)17-4-2-1-3-16/h6-7,9-10,13,22-23H,3-5,16H2,(H2,17,19,20,26)/t7-,9+,10?,13?/m1/s1.
What are the key properties of [(2R,3R)-5-[2-(4-aminobut-2-ynylamino)-6-sulfanylidene-3H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl hypoiodite?
[(2R,3R)-5-[2-(4-aminobut-2-ynylamino)-6-sulfanylidene-3H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl hypoiodite has a molecular weight of 492.30 g/mol, XLogP of -0.15, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-5-[2-(4-aminobut-2-ynylamino)-6-sulfanylidene-3H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl hypoiodite is sourced from PubChem (CID 71220312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).