5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-ethoxy-[1,3]thiazolo[4,5-d]pyrimidine-2-thione

C12H16N4O5S2 — CID 11617448

IUPAC5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-ethoxy-[1,3]thiazolo[4,5-d]pyrimidine-2-thione
SMILESCCOc1nc(N)nc2c1sc(=S)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C12H16N4O5S2/c1-2-20-9-7-8(14-11(13)15-9)16(12(22)23-7)10-6(19)5(18)4(3-17)21-10/h4-6,10,17-19H,2-3H2,1H3,(H2,13,14,15)/t4-,5-,6-,10-/m1/s1
InChIKeyJBUHMWMOJHUUBY-PLDPKQSISA-N
MW360.42 g/mol
LogP-0.19
Rot. Bonds4

About 5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-ethoxy-[1,3]thiazolo[4,5-d]pyrimidine-2-thione

5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-ethoxy-[1,3]thiazolo[4,5-d]pyrimidine-2-thione (PubChem CID 11617448) has the molecular formula C12H16N4O5S2 and a molecular weight of 360.42 g/mol. Its IUPAC name is 5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-ethoxy-[1,3]thiazolo[4,5-d]pyrimidine-2-thione.

Molecular Properties

Compound Name5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-ethoxy-[1,3]thiazolo[4,5-d]pyrimidine-2-thione
PubChem CID11617448
Molecular FormulaC12H16N4O5S2
Molecular Weight360.42 g/mol
Exact Mass360.06
IUPAC Name5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-ethoxy-[1,3]thiazolo[4,5-d]pyrimidine-2-thione
SMILESCCOc1nc(N)nc2c1sc(=S)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C12H16N4O5S2/c1-2-20-9-7-8(14-11(13)15-9)16(12(22)23-7)10-6(19)5(18)4(3-17)21-10/h4-6,10,17-19H,2-3H2,1H3,(H2,13,14,15)/t4-,5-,6-,10-/m1/s1
InChIKeyJBUHMWMOJHUUBY-PLDPKQSISA-N
XLogP-0.19
TPSA135.88 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.42
LogP ≤ 5-0.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-ethoxy-[1,3]thiazolo[4,5-d]pyrimidine-2-thione with MolForge

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Related Compounds

ethyl N-[[5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]oxymethyl]carbamate
CID 11373426
5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one;[(2R,3R,4R,5R)-2-(5-amino-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-ethyl-4-methyloxolan-3-yl] acetate
CID 157404128
5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(dimethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-2-one
CID 10215379
(2R,3S,4R,5R)-4-amino-5-(2-amino-6-ethoxypurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 90445106
5-amino-3-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]-7-ethoxy-[1,3]thiazolo[4,5-d]pyrimidin-2-one
CID 91371043
5-amino-3-[(2R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one
CID 71273177
(2R,4R,5R)-2-(2-amino-6-methoxypurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59824768
5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-2-one
CID 10215716
(2S,3S,4S,5R)-2-(2-amino-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 171395803
2-amino-9-[[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-4-ethoxy-8,9-dihydro-7H-thiepino[3,2-d]pyrimidine-6-thione
CID 90392986
5-amino-3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
CID 135850829
5-amino-3-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
CID 171395660

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-ethoxy-[1,3]thiazolo[4,5-d]pyrimidine-2-thione?
The IUPAC name of 5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-ethoxy-[1,3]thiazolo[4,5-d]pyrimidine-2-thione (CID 11617448) is 5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-ethoxy-[1,3]thiazolo[4,5-d]pyrimidine-2-thione.
What is the SMILES notation for 5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-ethoxy-[1,3]thiazolo[4,5-d]pyrimidine-2-thione?
The canonical SMILES for 5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-ethoxy-[1,3]thiazolo[4,5-d]pyrimidine-2-thione is CCOc1nc(N)nc2c1sc(=S)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of 5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-ethoxy-[1,3]thiazolo[4,5-d]pyrimidine-2-thione?
The InChIKey is JBUHMWMOJHUUBY-PLDPKQSISA-N. The full InChI is InChI=1S/C12H16N4O5S2/c1-2-20-9-7-8(14-11(13)15-9)16(12(22)23-7)10-6(19)5(18)4(3-17)21-10/h4-6,10,17-19H,2-3H2,1H3,(H2,13,14,15)/t4-,5-,6-,10-/m1/s1.
What are the key properties of 5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-ethoxy-[1,3]thiazolo[4,5-d]pyrimidine-2-thione?
5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-ethoxy-[1,3]thiazolo[4,5-d]pyrimidine-2-thione has a molecular weight of 360.42 g/mol, XLogP of -0.19, 4 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-ethoxy-[1,3]thiazolo[4,5-d]pyrimidine-2-thione is sourced from PubChem (CID 11617448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).