(2S,3R,4S,5R)-2-(2-amino-6-thiophen-2-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-2,3,4-triol

C14H15N5O5S — CID 174564487

IUPAC(2S,3R,4S,5R)-2-(2-amino-6-thiophen-2-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-2,3,4-triol
SMILESNc1nc(-c2cccs2)c2ncn([C@@]3(O)O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C14H15N5O5S/c15-13-17-8(7-2-1-3-25-7)9-12(18-13)19(5-16-9)14(23)11(22)10(21)6(4-20)24-14/h1-3,5-6,10-11,20-23H,4H2,(H2,15,17,18)/t6-,10-,11-,14+/m1/s1
InChIKeyXSVCBZKRDQTBHF-GUWQYBKKSA-N
MW365.37 g/mol
LogP-1.15
Rot. Bonds3

About (2S,3R,4S,5R)-2-(2-amino-6-thiophen-2-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-2,3,4-triol

(2S,3R,4S,5R)-2-(2-amino-6-thiophen-2-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-2,3,4-triol (PubChem CID 174564487) has the molecular formula C14H15N5O5S and a molecular weight of 365.37 g/mol. Its IUPAC name is (2S,3R,4S,5R)-2-(2-amino-6-thiophen-2-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-2,3,4-triol.

Molecular Properties

Compound Name(2S,3R,4S,5R)-2-(2-amino-6-thiophen-2-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-2,3,4-triol
PubChem CID174564487
Molecular FormulaC14H15N5O5S
Molecular Weight365.37 g/mol
Exact Mass365.08
IUPAC Name(2S,3R,4S,5R)-2-(2-amino-6-thiophen-2-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-2,3,4-triol
SMILESNc1nc(-c2cccs2)c2ncn([C@@]3(O)O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C14H15N5O5S/c15-13-17-8(7-2-1-3-25-7)9-12(18-13)19(5-16-9)14(23)11(22)10(21)6(4-20)24-14/h1-3,5-6,10-11,20-23H,4H2,(H2,15,17,18)/t6-,10-,11-,14+/m1/s1
InChIKeyXSVCBZKRDQTBHF-GUWQYBKKSA-N
XLogP-1.15
TPSA159.77 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.37
LogP ≤ 5-1.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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Related Compounds

(2R,3R,4S,5R)-2-(2-amino-6-methoxypurin-9-yl)-5-(hydroxymethyl)-2-methyloxolane-3,4-diol
CID 140693358
(3R,4S,5R)-2-(2,6-diaminopurin-9-yl)-2-[2-(dimethylaminooxy)ethyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 87846202
(1R,3R,4R,5R)-3-(2,6-diaminopurin-9-yl)-2-oxabicyclo[3.1.0]hexane-3,4,5,6-tetrol
CID 123145266
(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-methyloxolane-3,4-diol
CID 126731683
4-amino-7-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-thiophen-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 57397914
(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[[(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-chloromethyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 154422167
(2S,4S,5R)-3-amino-5-(hydroxymethyl)-2-purin-9-yloxolane-2,4-diol
CID 90718086
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-[(1S)-1-phenylethyl]oxolane-3,4-diol
CID 70869379
(2R,3S,4R,5R)-4-amino-5-(2,6-diaminopurin-9-yl)-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 90445147
(2R,3S,4R,5S)-2-(hydroxymethyl)-5-(6-thiophen-2-yl-3-pyridinyl)oxolane-3,4-diol
CID 53474730
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[(4-chlorophenyl)methyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 70869409
(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[tert-butyl(dimethyl)silyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 67570457

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-2-(2-amino-6-thiophen-2-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-2,3,4-triol?
The IUPAC name of (2S,3R,4S,5R)-2-(2-amino-6-thiophen-2-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-2,3,4-triol (CID 174564487) is (2S,3R,4S,5R)-2-(2-amino-6-thiophen-2-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-2,3,4-triol.
What is the SMILES notation for (2S,3R,4S,5R)-2-(2-amino-6-thiophen-2-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-2,3,4-triol?
The canonical SMILES for (2S,3R,4S,5R)-2-(2-amino-6-thiophen-2-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-2,3,4-triol is Nc1nc(-c2cccs2)c2ncn([C@@]3(O)O[C@H](CO)[C@@H](O)[C@H]3O)c2n1.
What is the InChIKey of (2S,3R,4S,5R)-2-(2-amino-6-thiophen-2-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-2,3,4-triol?
The InChIKey is XSVCBZKRDQTBHF-GUWQYBKKSA-N. The full InChI is InChI=1S/C14H15N5O5S/c15-13-17-8(7-2-1-3-25-7)9-12(18-13)19(5-16-9)14(23)11(22)10(21)6(4-20)24-14/h1-3,5-6,10-11,20-23H,4H2,(H2,15,17,18)/t6-,10-,11-,14+/m1/s1.
What are the key properties of (2S,3R,4S,5R)-2-(2-amino-6-thiophen-2-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-2,3,4-triol?
(2S,3R,4S,5R)-2-(2-amino-6-thiophen-2-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-2,3,4-triol has a molecular weight of 365.37 g/mol, XLogP of -1.15, 3 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R)-2-(2-amino-6-thiophen-2-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-2,3,4-triol is sourced from PubChem (CID 174564487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).