[(2R,3R,4R)-3,4-bis[(2-deuterioacetyl)oxy]-5-(6-thiophen-3-ylpurin-9-yl)oxolan-2-yl]methyl 2-deuterioacetate

C20H20N4O7S — CID 141049958

IUPAC[(2R,3R,4R)-3,4-bis[(2-deuterioacetyl)oxy]-5-(6-thiophen-3-ylpurin-9-yl)oxolan-2-yl]methyl 2-deuterioacetate
SMILES[2H]CC(=O)OC[C@H]1OC(n2cnc3c(-c4ccsc4)ncnc32)[C@H](OC(=O)C[2H])[C@@H]1OC(=O)C[2H]
InChIInChI=1S/C20H20N4O7S/c1-10(25)28-6-14-17(29-11(2)26)18(30-12(3)27)20(31-14)24-9-23-16-15(13-4-5-32-7-13)21-8-22-19(16)24/h4-5,7-9,14,17-18,20H,6H2,1-3H3/t14-,17-,18-,20?/m1/s1/i1D,2D,3D
InChIKeyHTRXNMVBNSKZFS-RXTCXONTSA-N
MW463.49 g/mol
LogP1.88
Rot. Bonds9

About [(2R,3R,4R)-3,4-bis[(2-deuterioacetyl)oxy]-5-(6-thiophen-3-ylpurin-9-yl)oxolan-2-yl]methyl 2-deuterioacetate

[(2R,3R,4R)-3,4-bis[(2-deuterioacetyl)oxy]-5-(6-thiophen-3-ylpurin-9-yl)oxolan-2-yl]methyl 2-deuterioacetate (PubChem CID 141049958) has the molecular formula C20H20N4O7S and a molecular weight of 463.49 g/mol. Its IUPAC name is [(2R,3R,4R)-3,4-bis[(2-deuterioacetyl)oxy]-5-(6-thiophen-3-ylpurin-9-yl)oxolan-2-yl]methyl 2-deuterioacetate.

Molecular Properties

Compound Name[(2R,3R,4R)-3,4-bis[(2-deuterioacetyl)oxy]-5-(6-thiophen-3-ylpurin-9-yl)oxolan-2-yl]methyl 2-deuterioacetate
PubChem CID141049958
Molecular FormulaC20H20N4O7S
Molecular Weight463.49 g/mol
Exact Mass463.12
IUPAC Name[(2R,3R,4R)-3,4-bis[(2-deuterioacetyl)oxy]-5-(6-thiophen-3-ylpurin-9-yl)oxolan-2-yl]methyl 2-deuterioacetate
SMILES[2H]CC(=O)OC[C@H]1OC(n2cnc3c(-c4ccsc4)ncnc32)[C@H](OC(=O)C[2H])[C@@H]1OC(=O)C[2H]
InChIInChI=1S/C20H20N4O7S/c1-10(25)28-6-14-17(29-11(2)26)18(30-12(3)27)20(31-14)24-9-23-16-15(13-4-5-32-7-13)21-8-22-19(16)24/h4-5,7-9,14,17-18,20H,6H2,1-3H3/t14-,17-,18-,20?/m1/s1/i1D,2D,3D
InChIKeyHTRXNMVBNSKZFS-RXTCXONTSA-N
XLogP1.88
TPSA131.73 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.49
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R)-3,4-bis[(2-deuterioacetyl)oxy]-5-(6-thiophen-3-ylpurin-9-yl)oxolan-2-yl]methyl 2-deuterioacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3R,4R)-5-(6-chloropurin-9-yl)-3,4-bis[(2-deuterioacetyl)oxy]oxolan-2-yl]methyl 2-deuterioacetate
CID 141049959
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-(furan-3-yl)purin-9-yl]oxolan-2-yl]methyl acetate
CID 11510556
[(2R,3R,4R)-5-[6-(4-bromobenzoyl)purin-9-yl]-3,4-bis[(2-deuterioacetyl)oxy]oxolan-2-yl]methyl 2-deuterioacetate
CID 166453703
[(2R,3R,4R)-5-[6-(4-chlorobenzoyl)purin-9-yl]-3,4-bis[(2-deuterioacetyl)oxy]oxolan-2-yl]methyl 2-deuterioacetate
CID 166453693
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl acetate
CID 10249924
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl acetate
CID 13109686
[(2R,3R,4R,5S)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl acetate
CID 40806590
[(2R,3R,4R)-3,4-bis[(2-deuterioacetyl)oxy]-5-[6-(3,5-dimethoxybenzoyl)purin-9-yl]oxolan-2-yl]methyl 2-deuterioacetate
CID 166453699
[(2R,3R,4R)-5-[6-(3-chlorobenzoyl)purin-9-yl]-3,4-bis[(2-deuterioacetyl)oxy]oxolan-2-yl]methyl 2-deuterioacetate
CID 166453681
[(2R,3R,4R)-3,4-bis[(2-deuterioacetyl)oxy]-5-[6-(2-naphthalen-2-yl-2-oxoethyl)purin-9-yl]oxolan-2-yl]methyl 2-deuterioacetate
CID 166453679
[(2S,3S,4S,5S)-5-(6-acetamidopurin-9-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate
CID 101134697
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-(diethylamino)purin-9-yl]oxolan-2-yl]methyl acetate
CID 11730055

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R)-3,4-bis[(2-deuterioacetyl)oxy]-5-(6-thiophen-3-ylpurin-9-yl)oxolan-2-yl]methyl 2-deuterioacetate?
The IUPAC name of [(2R,3R,4R)-3,4-bis[(2-deuterioacetyl)oxy]-5-(6-thiophen-3-ylpurin-9-yl)oxolan-2-yl]methyl 2-deuterioacetate (CID 141049958) is [(2R,3R,4R)-3,4-bis[(2-deuterioacetyl)oxy]-5-(6-thiophen-3-ylpurin-9-yl)oxolan-2-yl]methyl 2-deuterioacetate.
What is the SMILES notation for [(2R,3R,4R)-3,4-bis[(2-deuterioacetyl)oxy]-5-(6-thiophen-3-ylpurin-9-yl)oxolan-2-yl]methyl 2-deuterioacetate?
The canonical SMILES for [(2R,3R,4R)-3,4-bis[(2-deuterioacetyl)oxy]-5-(6-thiophen-3-ylpurin-9-yl)oxolan-2-yl]methyl 2-deuterioacetate is [2H]CC(=O)OC[C@H]1OC(n2cnc3c(-c4ccsc4)ncnc32)[C@H](OC(=O)C[2H])[C@@H]1OC(=O)C[2H].
What is the InChIKey of [(2R,3R,4R)-3,4-bis[(2-deuterioacetyl)oxy]-5-(6-thiophen-3-ylpurin-9-yl)oxolan-2-yl]methyl 2-deuterioacetate?
The InChIKey is HTRXNMVBNSKZFS-RXTCXONTSA-N. The full InChI is InChI=1S/C20H20N4O7S/c1-10(25)28-6-14-17(29-11(2)26)18(30-12(3)27)20(31-14)24-9-23-16-15(13-4-5-32-7-13)21-8-22-19(16)24/h4-5,7-9,14,17-18,20H,6H2,1-3H3/t14-,17-,18-,20?/m1/s1/i1D,2D,3D.
What are the key properties of [(2R,3R,4R)-3,4-bis[(2-deuterioacetyl)oxy]-5-(6-thiophen-3-ylpurin-9-yl)oxolan-2-yl]methyl 2-deuterioacetate?
[(2R,3R,4R)-3,4-bis[(2-deuterioacetyl)oxy]-5-(6-thiophen-3-ylpurin-9-yl)oxolan-2-yl]methyl 2-deuterioacetate has a molecular weight of 463.49 g/mol, XLogP of 1.88, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R)-3,4-bis[(2-deuterioacetyl)oxy]-5-(6-thiophen-3-ylpurin-9-yl)oxolan-2-yl]methyl 2-deuterioacetate is sourced from PubChem (CID 141049958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).