2-amino-9-(3,4,5-trihydroxyoxan-2-yl)-3H-purine-6-thione;methanol

C11H17N5O5S — CID 5380964

IUPAC2-amino-9-(3,4,5-trihydroxyoxan-2-yl)-3H-purine-6-thione;methanol
SMILESCO.Nc1nc(=S)c2ncn(C3OCC(O)C(O)C3O)c2[nH]1
InChIInChI=1S/C10H13N5O4S.CH4O/c11-10-13-7-4(8(20)14-10)12-2-15(7)9-6(18)5(17)3(16)1-19-9;1-2/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,20);2H,1H3
InChIKeyJSKMXWUWMSSFRT-UHFFFAOYSA-N
MW331.35 g/mol
LogP-1.71
Rot. Bonds1

About 2-amino-9-(3,4,5-trihydroxyoxan-2-yl)-3H-purine-6-thione;methanol

2-amino-9-(3,4,5-trihydroxyoxan-2-yl)-3H-purine-6-thione;methanol (PubChem CID 5380964) has the molecular formula C11H17N5O5S and a molecular weight of 331.35 g/mol. Its IUPAC name is 2-amino-9-(3,4,5-trihydroxyoxan-2-yl)-3H-purine-6-thione;methanol.

Molecular Properties

Compound Name2-amino-9-(3,4,5-trihydroxyoxan-2-yl)-3H-purine-6-thione;methanol
PubChem CID5380964
Molecular FormulaC11H17N5O5S
Molecular Weight331.35 g/mol
Exact Mass331.10
IUPAC Name2-amino-9-(3,4,5-trihydroxyoxan-2-yl)-3H-purine-6-thione;methanol
SMILESCO.Nc1nc(=S)c2ncn(C3OCC(O)C(O)C3O)c2[nH]1
InChIInChI=1S/C10H13N5O4S.CH4O/c11-10-13-7-4(8(20)14-10)12-2-15(7)9-6(18)5(17)3(16)1-19-9;1-2/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,20);2H,1H3
InChIKeyJSKMXWUWMSSFRT-UHFFFAOYSA-N
XLogP-1.71
TPSA162.67 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.35
LogP ≤ 5-1.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-amino-9-[(2R,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]-3H-purine-6-thione
CID 87824975
2-amino-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione
CID 7458589
2-amino-9-[(2R,4R,5R)-4-hydroxy-5-methyloxolan-2-yl]-3H-purine-6-thione
CID 59859733
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,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione;diphosphono hydrogen phosphate
CID 174547946
[(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
[(2R,3S,4R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 3035439
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-[(4aR,6R,7aS)-2-methyl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-3H-purine-6-thione
CID 166881167
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
[5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-di(hexadecanoyloxy)oxolan-2-yl]methyl hexadecanoate
CID 5254146

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-(3,4,5-trihydroxyoxan-2-yl)-3H-purine-6-thione;methanol?
The IUPAC name of 2-amino-9-(3,4,5-trihydroxyoxan-2-yl)-3H-purine-6-thione;methanol (CID 5380964) is 2-amino-9-(3,4,5-trihydroxyoxan-2-yl)-3H-purine-6-thione;methanol.
What is the SMILES notation for 2-amino-9-(3,4,5-trihydroxyoxan-2-yl)-3H-purine-6-thione;methanol?
The canonical SMILES for 2-amino-9-(3,4,5-trihydroxyoxan-2-yl)-3H-purine-6-thione;methanol is CO.Nc1nc(=S)c2ncn(C3OCC(O)C(O)C3O)c2[nH]1.
What is the InChIKey of 2-amino-9-(3,4,5-trihydroxyoxan-2-yl)-3H-purine-6-thione;methanol?
The InChIKey is JSKMXWUWMSSFRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O4S.CH4O/c11-10-13-7-4(8(20)14-10)12-2-15(7)9-6(18)5(17)3(16)1-19-9;1-2/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,20);2H,1H3.
What are the key properties of 2-amino-9-(3,4,5-trihydroxyoxan-2-yl)-3H-purine-6-thione;methanol?
2-amino-9-(3,4,5-trihydroxyoxan-2-yl)-3H-purine-6-thione;methanol has a molecular weight of 331.35 g/mol, XLogP of -1.71, 1 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-(3,4,5-trihydroxyoxan-2-yl)-3H-purine-6-thione;methanol is sourced from PubChem (CID 5380964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).