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

C11H15N5O3S — CID 87824975

IUPAC2-amino-9-[(2R,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]-3H-purine-6-thione
SMILESCC[C@H]1O[C@@H](n2cnc3c(=S)nc(N)[nH]c32)C(O)C1O
InChIInChI=1S/C11H15N5O3S/c1-2-4-6(17)7(18)10(19-4)16-3-13-5-8(16)14-11(12)15-9(5)20/h3-4,6-7,10,17-18H,2H2,1H3,(H3,12,14,15,20)/t4-,6?,7?,10-/m1/s1
InChIKeyMDDJMEGQYCAVBH-DGPXGRDGSA-N
MW297.34 g/mol
LogP0.10
Rot. Bonds2

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

2-amino-9-[(2R,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]-3H-purine-6-thione (PubChem CID 87824975) has the molecular formula C11H15N5O3S and a molecular weight of 297.34 g/mol. Its IUPAC name is 2-amino-9-[(2R,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]-3H-purine-6-thione.

Molecular Properties

Compound Name2-amino-9-[(2R,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]-3H-purine-6-thione
PubChem CID87824975
Molecular FormulaC11H15N5O3S
Molecular Weight297.34 g/mol
Exact Mass297.09
IUPAC Name2-amino-9-[(2R,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]-3H-purine-6-thione
SMILESCC[C@H]1O[C@@H](n2cnc3c(=S)nc(N)[nH]c32)C(O)C1O
InChIInChI=1S/C11H15N5O3S/c1-2-4-6(17)7(18)10(19-4)16-3-13-5-8(16)14-11(12)15-9(5)20/h3-4,6-7,10,17-18H,2H2,1H3,(H3,12,14,15,20)/t4-,6?,7?,10-/m1/s1
InChIKeyMDDJMEGQYCAVBH-DGPXGRDGSA-N
XLogP0.10
TPSA122.21 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 50.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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
2-amino-9-(3,4,5-trihydroxyoxan-2-yl)-3H-purine-6-thione;methanol
CID 5380964
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
2-amino-9-[(2R,4R,5R)-4-hydroxy-5-methyloxolan-2-yl]-3H-purine-6-thione
CID 59859733
9-[(4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2-methyl-3H-purine-6-thione
CID 159188436
9-[(2R,3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2-methyl-3H-purine-6-thione
CID 90276030
2-(4-aminobut-2-ynylamino)-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione
CID 163764587
(3R,4S,5R)-2-(2,6-diaminopurin-9-yl)-5-ethyloxolane-3,4-diol
CID 134240596

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]-3H-purine-6-thione?
The IUPAC name of 2-amino-9-[(2R,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]-3H-purine-6-thione (CID 87824975) is 2-amino-9-[(2R,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]-3H-purine-6-thione.
What is the SMILES notation for 2-amino-9-[(2R,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]-3H-purine-6-thione?
The canonical SMILES for 2-amino-9-[(2R,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]-3H-purine-6-thione is CC[C@H]1O[C@@H](n2cnc3c(=S)nc(N)[nH]c32)C(O)C1O.
What is the InChIKey of 2-amino-9-[(2R,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]-3H-purine-6-thione?
The InChIKey is MDDJMEGQYCAVBH-DGPXGRDGSA-N. The full InChI is InChI=1S/C11H15N5O3S/c1-2-4-6(17)7(18)10(19-4)16-3-13-5-8(16)14-11(12)15-9(5)20/h3-4,6-7,10,17-18H,2H2,1H3,(H3,12,14,15,20)/t4-,6?,7?,10-/m1/s1.
What are the key properties of 2-amino-9-[(2R,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]-3H-purine-6-thione?
2-amino-9-[(2R,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]-3H-purine-6-thione has a molecular weight of 297.34 g/mol, XLogP of 0.10, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(2R,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]-3H-purine-6-thione is sourced from PubChem (CID 87824975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).