3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-[(4-methoxyphenyl)methoxy]-[1,3]thiazolo[4,5-d]pyrimidin-2-one

C18H19N3O7S — CID 143152899

IUPAC3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-[(4-methoxyphenyl)methoxy]-[1,3]thiazolo[4,5-d]pyrimidin-2-one
SMILESCOc1ccc(COc2ncnc3c2sc(=O)n3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIInChI=1S/C18H19N3O7S/c1-26-10-4-2-9(3-5-10)7-27-16-14-15(19-8-20-16)21(18(25)29-14)17-13(24)12(23)11(6-22)28-17/h2-5,8,11-13,17,22-24H,6-7H2,1H3/t11-,12-,13-,17-/m1/s1
InChIKeyGDEVRBIQJNFKBB-HPTBWKMGSA-N
MW421.43 g/mol
LogP0.05
Rot. Bonds6

About 3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-[(4-methoxyphenyl)methoxy]-[1,3]thiazolo[4,5-d]pyrimidin-2-one

3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-[(4-methoxyphenyl)methoxy]-[1,3]thiazolo[4,5-d]pyrimidin-2-one (PubChem CID 143152899) has the molecular formula C18H19N3O7S and a molecular weight of 421.43 g/mol. Its IUPAC name is 3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-[(4-methoxyphenyl)methoxy]-[1,3]thiazolo[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-[(4-methoxyphenyl)methoxy]-[1,3]thiazolo[4,5-d]pyrimidin-2-one
PubChem CID143152899
Molecular FormulaC18H19N3O7S
Molecular Weight421.43 g/mol
Exact Mass421.09
IUPAC Name3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-[(4-methoxyphenyl)methoxy]-[1,3]thiazolo[4,5-d]pyrimidin-2-one
SMILESCOc1ccc(COc2ncnc3c2sc(=O)n3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIInChI=1S/C18H19N3O7S/c1-26-10-4-2-9(3-5-10)7-27-16-14-15(19-8-20-16)21(18(25)29-14)17-13(24)12(23)11(6-22)28-17/h2-5,8,11-13,17,22-24H,6-7H2,1H3/t11-,12-,13-,17-/m1/s1
InChIKeyGDEVRBIQJNFKBB-HPTBWKMGSA-N
XLogP0.05
TPSA136.16 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.43
LogP ≤ 50.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-[(4-methoxyphenyl)methoxy]-[1,3]thiazolo[4,5-d]pyrimidin-2-one with MolForge

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Related Compounds

(2R,3S,4S,5R)-2-(hydroxymethyl)-5-[6-[(4-methoxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 121398032
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
CID 101069459
CID 101069459
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,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
CID 171395660
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,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one
CID 71273177
(2R,3R,4S,5R)-2-(6-amino-8-phenylmethoxypurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 14702123
9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(4-methoxyphenyl)-1H-purin-6-one
CID 137206115
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[4-(4-methoxyphenyl)sulfanylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
CID 177297084
(2S,3R,4S,5S)-2-[6-amino-8-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 51443517
7-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-9H-purin-8-one
CID 90839714

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-[(4-methoxyphenyl)methoxy]-[1,3]thiazolo[4,5-d]pyrimidin-2-one?
The IUPAC name of 3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-[(4-methoxyphenyl)methoxy]-[1,3]thiazolo[4,5-d]pyrimidin-2-one (CID 143152899) is 3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-[(4-methoxyphenyl)methoxy]-[1,3]thiazolo[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-[(4-methoxyphenyl)methoxy]-[1,3]thiazolo[4,5-d]pyrimidin-2-one?
The canonical SMILES for 3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-[(4-methoxyphenyl)methoxy]-[1,3]thiazolo[4,5-d]pyrimidin-2-one is COc1ccc(COc2ncnc3c2sc(=O)n3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1.
What is the InChIKey of 3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-[(4-methoxyphenyl)methoxy]-[1,3]thiazolo[4,5-d]pyrimidin-2-one?
The InChIKey is GDEVRBIQJNFKBB-HPTBWKMGSA-N. The full InChI is InChI=1S/C18H19N3O7S/c1-26-10-4-2-9(3-5-10)7-27-16-14-15(19-8-20-16)21(18(25)29-14)17-13(24)12(23)11(6-22)28-17/h2-5,8,11-13,17,22-24H,6-7H2,1H3/t11-,12-,13-,17-/m1/s1.
What are the key properties of 3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-[(4-methoxyphenyl)methoxy]-[1,3]thiazolo[4,5-d]pyrimidin-2-one?
3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-[(4-methoxyphenyl)methoxy]-[1,3]thiazolo[4,5-d]pyrimidin-2-one has a molecular weight of 421.43 g/mol, XLogP of 0.05, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-[(4-methoxyphenyl)methoxy]-[1,3]thiazolo[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 143152899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).