[(2R,3R,4R)-5-(5-amino-2H-1,3-thiazol-3-yl)-3,4-bis[(2-deuterioacetyl)oxy]oxolan-2-yl]methyl 2-deuterioacetate

C14H20N2O7S — CID 141109333

IUPAC[(2R,3R,4R)-5-(5-amino-2H-1,3-thiazol-3-yl)-3,4-bis[(2-deuterioacetyl)oxy]oxolan-2-yl]methyl 2-deuterioacetate
SMILES[2H]CC(=O)OC[C@H]1OC(N2C=C(N)SC2)[C@H](OC(=O)C[2H])[C@@H]1OC(=O)C[2H]
InChIInChI=1S/C14H20N2O7S/c1-7(17)20-5-10-12(21-8(2)18)13(22-9(3)19)14(23-10)16-4-11(15)24-6-16/h4,10,12-14H,5-6,15H2,1-3H3/t10-,12-,13-,14?/m1/s1/i1D,2D,3D
InChIKeyIMPUCCOKVPBUIQ-VRYZBZKESA-N
MW363.41 g/mol
LogP-0.10
Rot. Bonds8

About [(2R,3R,4R)-5-(5-amino-2H-1,3-thiazol-3-yl)-3,4-bis[(2-deuterioacetyl)oxy]oxolan-2-yl]methyl 2-deuterioacetate

[(2R,3R,4R)-5-(5-amino-2H-1,3-thiazol-3-yl)-3,4-bis[(2-deuterioacetyl)oxy]oxolan-2-yl]methyl 2-deuterioacetate (PubChem CID 141109333) has the molecular formula C14H20N2O7S and a molecular weight of 363.41 g/mol. Its IUPAC name is [(2R,3R,4R)-5-(5-amino-2H-1,3-thiazol-3-yl)-3,4-bis[(2-deuterioacetyl)oxy]oxolan-2-yl]methyl 2-deuterioacetate.

Molecular Properties

Compound Name[(2R,3R,4R)-5-(5-amino-2H-1,3-thiazol-3-yl)-3,4-bis[(2-deuterioacetyl)oxy]oxolan-2-yl]methyl 2-deuterioacetate
PubChem CID141109333
Molecular FormulaC14H20N2O7S
Molecular Weight363.41 g/mol
Exact Mass363.12
IUPAC Name[(2R,3R,4R)-5-(5-amino-2H-1,3-thiazol-3-yl)-3,4-bis[(2-deuterioacetyl)oxy]oxolan-2-yl]methyl 2-deuterioacetate
SMILES[2H]CC(=O)OC[C@H]1OC(N2C=C(N)SC2)[C@H](OC(=O)C[2H])[C@@H]1OC(=O)C[2H]
InChIInChI=1S/C14H20N2O7S/c1-7(17)20-5-10-12(21-8(2)18)13(22-9(3)19)14(23-10)16-4-11(15)24-6-16/h4,10,12-14H,5-6,15H2,1-3H3/t10-,12-,13-,14?/m1/s1/i1D,2D,3D
InChIKeyIMPUCCOKVPBUIQ-VRYZBZKESA-N
XLogP-0.10
TPSA117.39 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4S,5R)-6-(2-chloroindol-1-yl)-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate
CID 141147464
[(2R,3S,4R)-3,4-bis[(2-deuterioacetyl)oxy]-5-fluorooxolan-2-yl]methyl 2-deuterioacetate
CID 164929059
[(2R,3R,4R)-5-(6-chloropurin-9-yl)-3,4-bis[(2-deuterioacetyl)oxy]oxolan-2-yl]methyl 2-deuterioacetate
CID 141049959
[(2R,3R,4S,5R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-(4,6-dichloroindol-1-yl)oxan-2-yl]methyl 2-deuterioacetate
CID 141233903
[(2R,3R,4R)-3,4-bis[(2-deuterioacetyl)oxy]-5-(6-thiophen-3-ylpurin-9-yl)oxolan-2-yl]methyl 2-deuterioacetate
CID 141049958
[(2R,3R,4R,5S)-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate
CID 139782838
[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)oxolan-2-yl]methyl acetate
CID 92528664
[(2R,3S,4S,5R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[4-(hydroxymethyl)phenoxy]oxan-2-yl]methyl 2-deuterioacetate
CID 139829248
[(2R,3S,4S,5R)-3,4,6-tris[(2-deuterioacetyl)oxy]-5-prop-2-enoxyoxan-2-yl]methyl 2-deuterioacetate
CID 139627234
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-carbamoyl-5-ethynylimidazol-1-yl)oxolan-2-yl]methyl acetate
CID 14803152
[(2R,3R,4R)-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-3-(2-deuterioacetyl)oxy-4-methoxyoxolan-2-yl]methyl 2-deuterioacetate
CID 141246335
2-[(3R,4S,5R,6R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[(2-deuterioacetyl)oxymethyl]oxan-2-yl]oxyacetic acid
CID 141249183

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R)-5-(5-amino-2H-1,3-thiazol-3-yl)-3,4-bis[(2-deuterioacetyl)oxy]oxolan-2-yl]methyl 2-deuterioacetate?
The IUPAC name of [(2R,3R,4R)-5-(5-amino-2H-1,3-thiazol-3-yl)-3,4-bis[(2-deuterioacetyl)oxy]oxolan-2-yl]methyl 2-deuterioacetate (CID 141109333) is [(2R,3R,4R)-5-(5-amino-2H-1,3-thiazol-3-yl)-3,4-bis[(2-deuterioacetyl)oxy]oxolan-2-yl]methyl 2-deuterioacetate.
What is the SMILES notation for [(2R,3R,4R)-5-(5-amino-2H-1,3-thiazol-3-yl)-3,4-bis[(2-deuterioacetyl)oxy]oxolan-2-yl]methyl 2-deuterioacetate?
The canonical SMILES for [(2R,3R,4R)-5-(5-amino-2H-1,3-thiazol-3-yl)-3,4-bis[(2-deuterioacetyl)oxy]oxolan-2-yl]methyl 2-deuterioacetate is [2H]CC(=O)OC[C@H]1OC(N2C=C(N)SC2)[C@H](OC(=O)C[2H])[C@@H]1OC(=O)C[2H].
What is the InChIKey of [(2R,3R,4R)-5-(5-amino-2H-1,3-thiazol-3-yl)-3,4-bis[(2-deuterioacetyl)oxy]oxolan-2-yl]methyl 2-deuterioacetate?
The InChIKey is IMPUCCOKVPBUIQ-VRYZBZKESA-N. The full InChI is InChI=1S/C14H20N2O7S/c1-7(17)20-5-10-12(21-8(2)18)13(22-9(3)19)14(23-10)16-4-11(15)24-6-16/h4,10,12-14H,5-6,15H2,1-3H3/t10-,12-,13-,14?/m1/s1/i1D,2D,3D.
What are the key properties of [(2R,3R,4R)-5-(5-amino-2H-1,3-thiazol-3-yl)-3,4-bis[(2-deuterioacetyl)oxy]oxolan-2-yl]methyl 2-deuterioacetate?
[(2R,3R,4R)-5-(5-amino-2H-1,3-thiazol-3-yl)-3,4-bis[(2-deuterioacetyl)oxy]oxolan-2-yl]methyl 2-deuterioacetate has a molecular weight of 363.41 g/mol, XLogP of -0.10, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R)-5-(5-amino-2H-1,3-thiazol-3-yl)-3,4-bis[(2-deuterioacetyl)oxy]oxolan-2-yl]methyl 2-deuterioacetate is sourced from PubChem (CID 141109333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).