2-amino-9-[(2R,3S,5S)-3,4-dihydroxy-5-(iodomethyl)oxolan-2-yl]-7-methyl-1H-purin-9-ium-6-one

C11H15IN5O4+ — CID 147479551

IUPAC2-amino-9-[(2R,3S,5S)-3,4-dihydroxy-5-(iodomethyl)oxolan-2-yl]-7-methyl-1H-purin-9-ium-6-one
SMILESCn1c[n+]([C@@H]2O[C@H](CI)C(O)[C@@H]2O)c2nc(N)[nH]c(=O)c21
InChIInChI=1S/C11H14IN5O4/c1-16-3-17(8-5(16)9(20)15-11(13)14-8)10-7(19)6(18)4(2-12)21-10/h3-4,6-7,10,18-19H,2H2,1H3,(H2-,13,14,15,20)/p+1/t4-,6?,7+,10-/m1/s1
InChIKeyFDJBKNLPBAUTFZ-HMEJCUHCSA-O
MW408.18 g/mol
LogP-1.81
Rot. Bonds2

About 2-amino-9-[(2R,3S,5S)-3,4-dihydroxy-5-(iodomethyl)oxolan-2-yl]-7-methyl-1H-purin-9-ium-6-one

2-amino-9-[(2R,3S,5S)-3,4-dihydroxy-5-(iodomethyl)oxolan-2-yl]-7-methyl-1H-purin-9-ium-6-one (PubChem CID 147479551) has the molecular formula C11H15IN5O4+ and a molecular weight of 408.18 g/mol. Its IUPAC name is 2-amino-9-[(2R,3S,5S)-3,4-dihydroxy-5-(iodomethyl)oxolan-2-yl]-7-methyl-1H-purin-9-ium-6-one.

Molecular Properties

Compound Name2-amino-9-[(2R,3S,5S)-3,4-dihydroxy-5-(iodomethyl)oxolan-2-yl]-7-methyl-1H-purin-9-ium-6-one
PubChem CID147479551
Molecular FormulaC11H15IN5O4+
Molecular Weight408.18 g/mol
Exact Mass408.02
IUPAC Name2-amino-9-[(2R,3S,5S)-3,4-dihydroxy-5-(iodomethyl)oxolan-2-yl]-7-methyl-1H-purin-9-ium-6-one
SMILESCn1c[n+]([C@@H]2O[C@H](CI)C(O)[C@@H]2O)c2nc(N)[nH]c(=O)c21
InChIInChI=1S/C11H14IN5O4/c1-16-3-17(8-5(16)9(20)15-11(13)14-8)10-7(19)6(18)4(2-12)21-10/h3-4,6-7,10,18-19H,2H2,1H3,(H2-,13,14,15,20)/p+1/t4-,6?,7+,10-/m1/s1
InChIKeyFDJBKNLPBAUTFZ-HMEJCUHCSA-O
XLogP-1.81
TPSA130.27 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.18
LogP ≤ 5-1.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-amino-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1H-purin-9-ium-6-one
CID 137108250
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1H-purin-9-ium-6-one bromide
CID 137169162
[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxyphosphonamidic acid
CID 164575475
bis([(2R,3S,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate);bis(yttrium)
CID 140926149
[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
CID 153411207
[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphanyl hydrogen phosphate
CID 135566448
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1H-purin-9-ium-6-one;imidazol-3-ide
CID 158457666
2-[2-[[(2S,5S)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethoxy]ethyl [(2R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 148734821
[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphaniumyl] dihydrogen phosphate
CID 136825798
disodium;[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] hydrogen phosphate
CID 172641500
azanium 2-[2-[[(2S,3S,5S)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethoxy]ethyl [(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 159947609
[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-sulfanylphosphoryl] [[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 137136090

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,3S,5S)-3,4-dihydroxy-5-(iodomethyl)oxolan-2-yl]-7-methyl-1H-purin-9-ium-6-one?
The IUPAC name of 2-amino-9-[(2R,3S,5S)-3,4-dihydroxy-5-(iodomethyl)oxolan-2-yl]-7-methyl-1H-purin-9-ium-6-one (CID 147479551) is 2-amino-9-[(2R,3S,5S)-3,4-dihydroxy-5-(iodomethyl)oxolan-2-yl]-7-methyl-1H-purin-9-ium-6-one.
What is the SMILES notation for 2-amino-9-[(2R,3S,5S)-3,4-dihydroxy-5-(iodomethyl)oxolan-2-yl]-7-methyl-1H-purin-9-ium-6-one?
The canonical SMILES for 2-amino-9-[(2R,3S,5S)-3,4-dihydroxy-5-(iodomethyl)oxolan-2-yl]-7-methyl-1H-purin-9-ium-6-one is Cn1c[n+]([C@@H]2O[C@H](CI)C(O)[C@@H]2O)c2nc(N)[nH]c(=O)c21.
What is the InChIKey of 2-amino-9-[(2R,3S,5S)-3,4-dihydroxy-5-(iodomethyl)oxolan-2-yl]-7-methyl-1H-purin-9-ium-6-one?
The InChIKey is FDJBKNLPBAUTFZ-HMEJCUHCSA-O. The full InChI is InChI=1S/C11H14IN5O4/c1-16-3-17(8-5(16)9(20)15-11(13)14-8)10-7(19)6(18)4(2-12)21-10/h3-4,6-7,10,18-19H,2H2,1H3,(H2-,13,14,15,20)/p+1/t4-,6?,7+,10-/m1/s1.
What are the key properties of 2-amino-9-[(2R,3S,5S)-3,4-dihydroxy-5-(iodomethyl)oxolan-2-yl]-7-methyl-1H-purin-9-ium-6-one?
2-amino-9-[(2R,3S,5S)-3,4-dihydroxy-5-(iodomethyl)oxolan-2-yl]-7-methyl-1H-purin-9-ium-6-one has a molecular weight of 408.18 g/mol, XLogP of -1.81, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(2R,3S,5S)-3,4-dihydroxy-5-(iodomethyl)oxolan-2-yl]-7-methyl-1H-purin-9-ium-6-one is sourced from PubChem (CID 147479551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).