2-amino-9-[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-3H-purin-9-ium-6-thione chloride

C11H16ClN5O4S — CID 139026133

IUPAC2-amino-9-[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-3H-purin-9-ium-6-thione chloride
SMILESCn1c[n+]([C@@H]2O[C@@H](CO)C(O)C2O)c2[nH]c(N)nc(=S)c21.[Cl-]
InChIInChI=1S/C11H15N5O4S.ClH/c1-15-3-16(8-5(15)9(21)14-11(12)13-8)10-7(19)6(18)4(2-17)20-10;/h3-4,6-7,10,17-19H,2H2,1H3,(H2-,12,13,14,21);1H/t4-,6?,7?,10+;/m0./s1
InChIKeyBOARWLNQGDFRKL-ZMABLLCBSA-N
MW349.80 g/mol
LogP-4.88
Rot. Bonds2

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

2-amino-9-[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-3H-purin-9-ium-6-thione chloride (PubChem CID 139026133) has the molecular formula C11H16ClN5O4S and a molecular weight of 349.80 g/mol. Its IUPAC name is 2-amino-9-[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-3H-purin-9-ium-6-thione chloride.

Molecular Properties

Compound Name2-amino-9-[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-3H-purin-9-ium-6-thione chloride
PubChem CID139026133
Molecular FormulaC11H16ClN5O4S
Molecular Weight349.80 g/mol
Exact Mass349.06
IUPAC Name2-amino-9-[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-3H-purin-9-ium-6-thione chloride
SMILESCn1c[n+]([C@@H]2O[C@@H](CO)C(O)C2O)c2[nH]c(N)nc(=S)c21.[Cl-]
InChIInChI=1S/C11H15N5O4S.ClH/c1-15-3-16(8-5(15)9(21)14-11(12)13-8)10-7(19)6(18)4(2-17)20-10;/h3-4,6-7,10,17-19H,2H2,1H3,(H2-,12,13,14,21);1H/t4-,6?,7?,10+;/m0./s1
InChIKeyBOARWLNQGDFRKL-ZMABLLCBSA-N
XLogP-4.88
TPSA133.43 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.80
LogP ≤ 5-4.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', '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
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-amino-9-[(2R,3S,5S)-3,4-dihydroxy-5-(iodomethyl)oxolan-2-yl]-7-methyl-1H-purin-9-ium-6-one
CID 147479551
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
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(4-hydroxybutyl)-1H-purin-9-ium-6-one
CID 135849765
2-amino-9-[(3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(1-hydroxypropan-2-yl)-1H-purin-9-ium-6-one
CID 135590523
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(1-hydroxypropan-2-yl)-1H-purin-9-ium-6-one
CID 135590536
2-amino-9-[(3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(2-hydroxypropyl)-1H-purin-9-ium-6-one
CID 135590522
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(trideuteriomethyl)purin-9-ium-6-olate
CID 166603896
[(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
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1H-purin-9-ium-6-one;(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol
CID 158660850

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-3H-purin-9-ium-6-thione chloride?
The IUPAC name of 2-amino-9-[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-3H-purin-9-ium-6-thione chloride (CID 139026133) is 2-amino-9-[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-3H-purin-9-ium-6-thione chloride.
What is the SMILES notation for 2-amino-9-[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-3H-purin-9-ium-6-thione chloride?
The canonical SMILES for 2-amino-9-[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-3H-purin-9-ium-6-thione chloride is Cn1c[n+]([C@@H]2O[C@@H](CO)C(O)C2O)c2[nH]c(N)nc(=S)c21.[Cl-].
What is the InChIKey of 2-amino-9-[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-3H-purin-9-ium-6-thione chloride?
The InChIKey is BOARWLNQGDFRKL-ZMABLLCBSA-N. The full InChI is InChI=1S/C11H15N5O4S.ClH/c1-15-3-16(8-5(15)9(21)14-11(12)13-8)10-7(19)6(18)4(2-17)20-10;/h3-4,6-7,10,17-19H,2H2,1H3,(H2-,12,13,14,21);1H/t4-,6?,7?,10+;/m0./s1.
What are the key properties of 2-amino-9-[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-3H-purin-9-ium-6-thione chloride?
2-amino-9-[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-3H-purin-9-ium-6-thione chloride has a molecular weight of 349.80 g/mol, XLogP of -4.88, 2 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-3H-purin-9-ium-6-thione chloride is sourced from PubChem (CID 139026133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).