9-[(3R,4R,5R)-3,4-dimethoxy-5-(methoxymethyl)oxolan-2-yl]-6-oxo-1H-purine-2-diazonium

C13H17N6O5+ — CID 162001492

IUPAC9-[(3R,4R,5R)-3,4-dimethoxy-5-(methoxymethyl)oxolan-2-yl]-6-oxo-1H-purine-2-diazonium
SMILESCOC[C@H]1OC(n2cnc3c(=O)[nH]c([N+]#N)nc32)[C@H](OC)[C@@H]1OC
InChIInChI=1S/C13H16N6O5/c1-21-4-6-8(22-2)9(23-3)12(24-6)19-5-15-7-10(19)16-13(18-14)17-11(7)20/h5-6,8-9,12H,4H2,1-3H3/p+1/t6-,8-,9-,12?/m1/s1
InChIKeyGHJGINDIBDOWAC-PUXKXDTASA-O
MW337.32 g/mol
LogP0.18
Rot. Bonds5

About 9-[(3R,4R,5R)-3,4-dimethoxy-5-(methoxymethyl)oxolan-2-yl]-6-oxo-1H-purine-2-diazonium

9-[(3R,4R,5R)-3,4-dimethoxy-5-(methoxymethyl)oxolan-2-yl]-6-oxo-1H-purine-2-diazonium (PubChem CID 162001492) has the molecular formula C13H17N6O5+ and a molecular weight of 337.32 g/mol. Its IUPAC name is 9-[(3R,4R,5R)-3,4-dimethoxy-5-(methoxymethyl)oxolan-2-yl]-6-oxo-1H-purine-2-diazonium.

Molecular Properties

Compound Name9-[(3R,4R,5R)-3,4-dimethoxy-5-(methoxymethyl)oxolan-2-yl]-6-oxo-1H-purine-2-diazonium
PubChem CID162001492
Molecular FormulaC13H17N6O5+
Molecular Weight337.32 g/mol
Exact Mass337.13
IUPAC Name9-[(3R,4R,5R)-3,4-dimethoxy-5-(methoxymethyl)oxolan-2-yl]-6-oxo-1H-purine-2-diazonium
SMILESCOC[C@H]1OC(n2cnc3c(=O)[nH]c([N+]#N)nc32)[C@H](OC)[C@@H]1OC
InChIInChI=1S/C13H16N6O5/c1-21-4-6-8(22-2)9(23-3)12(24-6)19-5-15-7-10(19)16-13(18-14)17-11(7)20/h5-6,8-9,12H,4H2,1-3H3/p+1/t6-,8-,9-,12?/m1/s1
InChIKeyGHJGINDIBDOWAC-PUXKXDTASA-O
XLogP0.18
TPSA128.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.32
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dimethoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 136619901
9-[(2R,3R,4R,5R)-3,4-dimethoxy-5-(methoxymethyl)oxolan-2-yl]purin-6-amine
CID 56634843
2-amino-9-[5-(hydroxymethyl)-3-methoxy-4-phosphanyloxyoxolan-2-yl]-1H-purin-6-one
CID 153284814
[2-(6-amino-2-oxo-1H-purin-9-yl)-4-(methoxymethyl)oxetan-3-yl] dihydrogen phosphate
CID 170376918
[(5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyl-4-methoxyoxolan-3-yl] dihydrogen phosphate
CID 163578547
[5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methyl dihydrogen phosphate
CID 155898219
[(2R,3R,4R,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-(chloromethyl)-4-methoxyoxolan-3-yl] dihydrogen phosphate
CID 170458687
[(2R,5R)-3-acetyloxy-5-[2-(ethylamino)-6-oxo-1H-purin-9-yl]-4-methoxyoxolan-2-yl]methyl acetate
CID 144981924
[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyl-4-methoxyoxolan-3-yl] acetate
CID 136994610
[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methoxy)phosphoryl] hydrogen phosphate
CID 139335752
[5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-oxo-sulfanylphosphanium
CID 137293470
2-amino-9-[3-hexadecoxy-5-(methoxymethyl)-4-[methoxy(methyl)phosphanyl]oxyoxolan-2-yl]-1H-purin-6-one
CID 170630766

Frequently Asked Questions

What is the IUPAC name of 9-[(3R,4R,5R)-3,4-dimethoxy-5-(methoxymethyl)oxolan-2-yl]-6-oxo-1H-purine-2-diazonium?
The IUPAC name of 9-[(3R,4R,5R)-3,4-dimethoxy-5-(methoxymethyl)oxolan-2-yl]-6-oxo-1H-purine-2-diazonium (CID 162001492) is 9-[(3R,4R,5R)-3,4-dimethoxy-5-(methoxymethyl)oxolan-2-yl]-6-oxo-1H-purine-2-diazonium.
What is the SMILES notation for 9-[(3R,4R,5R)-3,4-dimethoxy-5-(methoxymethyl)oxolan-2-yl]-6-oxo-1H-purine-2-diazonium?
The canonical SMILES for 9-[(3R,4R,5R)-3,4-dimethoxy-5-(methoxymethyl)oxolan-2-yl]-6-oxo-1H-purine-2-diazonium is COC[C@H]1OC(n2cnc3c(=O)[nH]c([N+]#N)nc32)[C@H](OC)[C@@H]1OC.
What is the InChIKey of 9-[(3R,4R,5R)-3,4-dimethoxy-5-(methoxymethyl)oxolan-2-yl]-6-oxo-1H-purine-2-diazonium?
The InChIKey is GHJGINDIBDOWAC-PUXKXDTASA-O. The full InChI is InChI=1S/C13H16N6O5/c1-21-4-6-8(22-2)9(23-3)12(24-6)19-5-15-7-10(19)16-13(18-14)17-11(7)20/h5-6,8-9,12H,4H2,1-3H3/p+1/t6-,8-,9-,12?/m1/s1.
What are the key properties of 9-[(3R,4R,5R)-3,4-dimethoxy-5-(methoxymethyl)oxolan-2-yl]-6-oxo-1H-purine-2-diazonium?
9-[(3R,4R,5R)-3,4-dimethoxy-5-(methoxymethyl)oxolan-2-yl]-6-oxo-1H-purine-2-diazonium has a molecular weight of 337.32 g/mol, XLogP of 0.18, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3R,4R,5R)-3,4-dimethoxy-5-(methoxymethyl)oxolan-2-yl]-6-oxo-1H-purine-2-diazonium is sourced from PubChem (CID 162001492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).