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

C10H13N5O2S — CID 59859733

IUPAC2-amino-9-[(2R,4R,5R)-4-hydroxy-5-methyloxolan-2-yl]-3H-purine-6-thione
SMILESC[C@H]1O[C@@H](n2cnc3c(=S)nc(N)[nH]c32)C[C@H]1O
InChIInChI=1S/C10H13N5O2S/c1-4-5(16)2-6(17-4)15-3-12-7-8(15)13-10(11)14-9(7)18/h3-6,16H,2H2,1H3,(H3,11,13,14,18)/t4-,5-,6-/m1/s1
InChIKeyVTZBYCZKJKILRP-HSUXUTPPSA-N
MW267.31 g/mol
LogP0.74
Rot. Bonds1

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

2-amino-9-[(2R,4R,5R)-4-hydroxy-5-methyloxolan-2-yl]-3H-purine-6-thione (PubChem CID 59859733) has the molecular formula C10H13N5O2S and a molecular weight of 267.31 g/mol. Its IUPAC name is 2-amino-9-[(2R,4R,5R)-4-hydroxy-5-methyloxolan-2-yl]-3H-purine-6-thione.

Molecular Properties

Compound Name2-amino-9-[(2R,4R,5R)-4-hydroxy-5-methyloxolan-2-yl]-3H-purine-6-thione
PubChem CID59859733
Molecular FormulaC10H13N5O2S
Molecular Weight267.31 g/mol
Exact Mass267.08
IUPAC Name2-amino-9-[(2R,4R,5R)-4-hydroxy-5-methyloxolan-2-yl]-3H-purine-6-thione
SMILESC[C@H]1O[C@@H](n2cnc3c(=S)nc(N)[nH]c32)C[C@H]1O
InChIInChI=1S/C10H13N5O2S/c1-4-5(16)2-6(17-4)15-3-12-7-8(15)13-10(11)14-9(7)18/h3-6,16H,2H2,1H3,(H3,11,13,14,18)/t4-,5-,6-/m1/s1
InChIKeyVTZBYCZKJKILRP-HSUXUTPPSA-N
XLogP0.74
TPSA101.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-amino-9-[(2R,4R,5R)-4-hydroxy-5-methyloxolan-2-yl]-3H-purine-6-thione with MolForge

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Related Compounds

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
sodium [5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 54599074
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-(3,4,5-trihydroxyoxan-2-yl)-3H-purine-6-thione;methanol
CID 5380964
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,5R)-5-[[[(2R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-2-(dihydroxyphosphinothioyloxymethyl)-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]-3H-purine-6-thione
CID 170732537
[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [(2R,3S,5R)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl hydrogen phosphate
CID 136898548
2-amino-9-[(1R,2S,4S,5S)-4-(hydroxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-3H-purine-6-thione
CID 98518118
propan-2-yl (2R)-2-[[[(2R,3S)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 118119745
[5-(2-amino-6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methoxy-bis(2,2-dimethylpropanoyloxymethoxy)-hydroxyphosphanium
CID 164882265

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,4R,5R)-4-hydroxy-5-methyloxolan-2-yl]-3H-purine-6-thione?
The IUPAC name of 2-amino-9-[(2R,4R,5R)-4-hydroxy-5-methyloxolan-2-yl]-3H-purine-6-thione (CID 59859733) is 2-amino-9-[(2R,4R,5R)-4-hydroxy-5-methyloxolan-2-yl]-3H-purine-6-thione.
What is the SMILES notation for 2-amino-9-[(2R,4R,5R)-4-hydroxy-5-methyloxolan-2-yl]-3H-purine-6-thione?
The canonical SMILES for 2-amino-9-[(2R,4R,5R)-4-hydroxy-5-methyloxolan-2-yl]-3H-purine-6-thione is C[C@H]1O[C@@H](n2cnc3c(=S)nc(N)[nH]c32)C[C@H]1O.
What is the InChIKey of 2-amino-9-[(2R,4R,5R)-4-hydroxy-5-methyloxolan-2-yl]-3H-purine-6-thione?
The InChIKey is VTZBYCZKJKILRP-HSUXUTPPSA-N. The full InChI is InChI=1S/C10H13N5O2S/c1-4-5(16)2-6(17-4)15-3-12-7-8(15)13-10(11)14-9(7)18/h3-6,16H,2H2,1H3,(H3,11,13,14,18)/t4-,5-,6-/m1/s1.
What are the key properties of 2-amino-9-[(2R,4R,5R)-4-hydroxy-5-methyloxolan-2-yl]-3H-purine-6-thione?
2-amino-9-[(2R,4R,5R)-4-hydroxy-5-methyloxolan-2-yl]-3H-purine-6-thione has a molecular weight of 267.31 g/mol, XLogP of 0.74, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(2R,4R,5R)-4-hydroxy-5-methyloxolan-2-yl]-3H-purine-6-thione is sourced from PubChem (CID 59859733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).