5-(6-aminopurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carbothioamide

C12H16N6O3S — CID 14157149

IUPAC5-(6-aminopurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carbothioamide
SMILESCCNC(=S)C1OC(n2cnc3c(N)ncnc32)C(O)C1O
InChIInChI=1S/C12H16N6O3S/c1-2-14-11(22)8-6(19)7(20)12(21-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,22)(H2,13,15,16)
InChIKeyCZEWXDICHLHNGI-UHFFFAOYSA-N
MW324.37 g/mol
LogP-1.04
Rot. Bonds3

About 5-(6-aminopurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carbothioamide

5-(6-aminopurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carbothioamide (PubChem CID 14157149) has the molecular formula C12H16N6O3S and a molecular weight of 324.37 g/mol. Its IUPAC name is 5-(6-aminopurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carbothioamide.

Molecular Properties

Compound Name5-(6-aminopurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carbothioamide
PubChem CID14157149
Molecular FormulaC12H16N6O3S
Molecular Weight324.37 g/mol
Exact Mass324.10
IUPAC Name5-(6-aminopurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carbothioamide
SMILESCCNC(=S)C1OC(n2cnc3c(N)ncnc32)C(O)C1O
InChIInChI=1S/C12H16N6O3S/c1-2-14-11(22)8-6(19)7(20)12(21-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,22)(H2,13,15,16)
InChIKeyCZEWXDICHLHNGI-UHFFFAOYSA-N
XLogP-1.04
TPSA131.34 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 5-1.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S,4S,5R)-5-(6-aminopurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 7068779
(3aR,4R,6S,6aS)-4-(6-aminopurin-9-yl)-N-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbothioamide
CID 10642534
2-[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-N-ethylacetamide
CID 66601547
5-(6-aminopurin-9-yl)-N-ethyl-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 72641180
(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-[3-(ethylcarbamoylamino)propyl]-3,4-dihydroxyoxolane-2-carboxamide
CID 167462165
(2S,3S,4S,5R,6R)-6-(6-aminopurin-9-yl)-3,4,5-trihydroxyoxane-2-carboxamide
CID 131852589
ethyl (2S,3S,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carboxylate
CID 92526208
(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-ethoxy-3,4-dihydroxyoxolane-2-carboxamide
CID 10734748
(2R,3S,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carboxylic acid
CID 7264462
(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-dodecyl-3,4-dihydroxyoxolane-2-carboxamide
CID 10503646
(2S,3S,4R)-5-(6-aminopurin-9-yl)-N-[2-(diethylamino)ethyl]-3,4-dihydroxyoxolane-2-carboxamide
CID 21152090
(2S,3S,4R)-5-(6-aminopurin-9-yl)-N-dodecyl-3,4-dihydroxyoxolane-2-carboxamide
CID 46875266

Frequently Asked Questions

What is the IUPAC name of 5-(6-aminopurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carbothioamide?
The IUPAC name of 5-(6-aminopurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carbothioamide (CID 14157149) is 5-(6-aminopurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carbothioamide.
What is the SMILES notation for 5-(6-aminopurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carbothioamide?
The canonical SMILES for 5-(6-aminopurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carbothioamide is CCNC(=S)C1OC(n2cnc3c(N)ncnc32)C(O)C1O.
What is the InChIKey of 5-(6-aminopurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carbothioamide?
The InChIKey is CZEWXDICHLHNGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6O3S/c1-2-14-11(22)8-6(19)7(20)12(21-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,22)(H2,13,15,16).
What are the key properties of 5-(6-aminopurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carbothioamide?
5-(6-aminopurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carbothioamide has a molecular weight of 324.37 g/mol, XLogP of -1.04, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-aminopurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carbothioamide is sourced from PubChem (CID 14157149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).