2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]-3H-purine-6-thione

C11H15N5O4S — CID 87835429

IUPAC2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]-3H-purine-6-thione
SMILESC[C@@]1(n2cnc3c(=S)nc(N)[nH]c32)O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C11H15N5O4S/c1-11(7(19)6(18)4(2-17)20-11)16-3-13-5-8(16)14-10(12)15-9(5)21/h3-4,6-7,17-19H,2H2,1H3,(H3,12,14,15,21)/t4-,6-,7-,11-/m1/s1
InChIKeyOKLHOZOTIGAINF-RPKMEZRRSA-N
MW313.34 g/mol
LogP-1.14
Rot. Bonds2

About 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]-3H-purine-6-thione

2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]-3H-purine-6-thione (PubChem CID 87835429) has the molecular formula C11H15N5O4S and a molecular weight of 313.34 g/mol. Its IUPAC name is 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]-3H-purine-6-thione.

Molecular Properties

Compound Name2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]-3H-purine-6-thione
PubChem CID87835429
Molecular FormulaC11H15N5O4S
Molecular Weight313.34 g/mol
Exact Mass313.08
IUPAC Name2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]-3H-purine-6-thione
SMILESC[C@@]1(n2cnc3c(=S)nc(N)[nH]c32)O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C11H15N5O4S/c1-11(7(19)6(18)4(2-17)20-11)16-3-13-5-8(16)14-10(12)15-9(5)21/h3-4,6-7,17-19H,2H2,1H3,(H3,12,14,15,21)/t4-,6-,7-,11-/m1/s1
InChIKeyOKLHOZOTIGAINF-RPKMEZRRSA-N
XLogP-1.14
TPSA142.44 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 5-1.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-amino-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione
CID 7458589
(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-methyloxolane-3,4-diol
CID 126731683
(2R,3R,4S,5R)-2-(2-amino-6-methoxypurin-9-yl)-5-(hydroxymethyl)-2-methyloxolane-3,4-diol
CID 140693358
2-amino-9-[(1R,2S,4S,5S)-4-(hydroxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-3H-purine-6-thione
CID 98518118
2-amino-9-[(2R,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]-3H-purine-6-thione
CID 87824975
2-amino-9-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-methylsilyloxolan-2-yl]-1H-purin-6-one
CID 151969304
2-amino-9-[(2R,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione
CID 57249314
2-amino-9-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione
CID 15228331
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione;diphosphono hydrogen phosphate
CID 174547946
2-amino-9-[(2R,5S)-3-ethynyl-3-hydroxy-4,5-bis(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione
CID 148727205
2-amino-9-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-(trifluoromethyl)oxolan-2-yl]-1H-purin-6-one
CID 136967723
2-amino-9-(3,4,5-trihydroxyoxan-2-yl)-3H-purine-6-thione;methanol
CID 5380964

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]-3H-purine-6-thione?
The IUPAC name of 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]-3H-purine-6-thione (CID 87835429) is 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]-3H-purine-6-thione.
What is the SMILES notation for 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]-3H-purine-6-thione?
The canonical SMILES for 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]-3H-purine-6-thione is C[C@@]1(n2cnc3c(=S)nc(N)[nH]c32)O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]-3H-purine-6-thione?
The InChIKey is OKLHOZOTIGAINF-RPKMEZRRSA-N. The full InChI is InChI=1S/C11H15N5O4S/c1-11(7(19)6(18)4(2-17)20-11)16-3-13-5-8(16)14-10(12)15-9(5)21/h3-4,6-7,17-19H,2H2,1H3,(H3,12,14,15,21)/t4-,6-,7-,11-/m1/s1.
What are the key properties of 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]-3H-purine-6-thione?
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]-3H-purine-6-thione has a molecular weight of 313.34 g/mol, XLogP of -1.14, 2 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]-3H-purine-6-thione is sourced from PubChem (CID 87835429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).