2-benzyl-2-[[(2R,3S,4R,5R)-5-(2-chloro-6-thiophen-2-ylpurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]propanedioic acid

C26H21ClN4O8S — CID 146276596

IUPAC2-benzyl-2-[[(2R,3S,4R,5R)-5-(2-chloro-6-thiophen-2-ylpurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]propanedioic acid
SMILESC#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)(C(=O)O)C(=O)O)O[C@@H](n2cnc3c(-c4cccs4)nc(Cl)nc32)[C@@H]1O
InChIInChI=1S/C26H21ClN4O8S/c1-2-25(37)16(12-38-26(22(33)34,23(35)36)11-14-7-4-3-5-8-14)39-21(19(25)32)31-13-28-18-17(15-9-6-10-40-15)29-24(27)30-20(18)31/h1,3-10,13,16,19,21,32,37H,11-12H2,(H,33,34)(H,35,36)/t16-,19+,21-,25-/m1/s1
InChIKeyIFQKBJYYRNUQKC-RAOAOTKRSA-N
MW584.99 g/mol
LogP2.00
Rot. Bonds9

About 2-benzyl-2-[[(2R,3S,4R,5R)-5-(2-chloro-6-thiophen-2-ylpurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]propanedioic acid

2-benzyl-2-[[(2R,3S,4R,5R)-5-(2-chloro-6-thiophen-2-ylpurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]propanedioic acid (PubChem CID 146276596) has the molecular formula C26H21ClN4O8S and a molecular weight of 584.99 g/mol. Its IUPAC name is 2-benzyl-2-[[(2R,3S,4R,5R)-5-(2-chloro-6-thiophen-2-ylpurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]propanedioic acid.

Molecular Properties

Compound Name2-benzyl-2-[[(2R,3S,4R,5R)-5-(2-chloro-6-thiophen-2-ylpurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]propanedioic acid
PubChem CID146276596
Molecular FormulaC26H21ClN4O8S
Molecular Weight584.99 g/mol
Exact Mass584.08
IUPAC Name2-benzyl-2-[[(2R,3S,4R,5R)-5-(2-chloro-6-thiophen-2-ylpurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]propanedioic acid
SMILESC#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)(C(=O)O)C(=O)O)O[C@@H](n2cnc3c(-c4cccs4)nc(Cl)nc32)[C@@H]1O
InChIInChI=1S/C26H21ClN4O8S/c1-2-25(37)16(12-38-26(22(33)34,23(35)36)11-14-7-4-3-5-8-14)39-21(19(25)32)31-13-28-18-17(15-9-6-10-40-15)29-24(27)30-20(18)31/h1,3-10,13,16,19,21,32,37H,11-12H2,(H,33,34)(H,35,36)/t16-,19+,21-,25-/m1/s1
InChIKeyIFQKBJYYRNUQKC-RAOAOTKRSA-N
XLogP2.00
TPSA177.12 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.99
LogP ≤ 52.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-2-[[(2R,3S,4R,5R)-5-(2-chloro-6-thiophen-2-ylpurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]propanedioic acid?
The IUPAC name of 2-benzyl-2-[[(2R,3S,4R,5R)-5-(2-chloro-6-thiophen-2-ylpurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]propanedioic acid (CID 146276596) is 2-benzyl-2-[[(2R,3S,4R,5R)-5-(2-chloro-6-thiophen-2-ylpurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]propanedioic acid.
What is the SMILES notation for 2-benzyl-2-[[(2R,3S,4R,5R)-5-(2-chloro-6-thiophen-2-ylpurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]propanedioic acid?
The canonical SMILES for 2-benzyl-2-[[(2R,3S,4R,5R)-5-(2-chloro-6-thiophen-2-ylpurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]propanedioic acid is C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)(C(=O)O)C(=O)O)O[C@@H](n2cnc3c(-c4cccs4)nc(Cl)nc32)[C@@H]1O.
What is the InChIKey of 2-benzyl-2-[[(2R,3S,4R,5R)-5-(2-chloro-6-thiophen-2-ylpurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]propanedioic acid?
The InChIKey is IFQKBJYYRNUQKC-RAOAOTKRSA-N. The full InChI is InChI=1S/C26H21ClN4O8S/c1-2-25(37)16(12-38-26(22(33)34,23(35)36)11-14-7-4-3-5-8-14)39-21(19(25)32)31-13-28-18-17(15-9-6-10-40-15)29-24(27)30-20(18)31/h1,3-10,13,16,19,21,32,37H,11-12H2,(H,33,34)(H,35,36)/t16-,19+,21-,25-/m1/s1.
What are the key properties of 2-benzyl-2-[[(2R,3S,4R,5R)-5-(2-chloro-6-thiophen-2-ylpurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]propanedioic acid?
2-benzyl-2-[[(2R,3S,4R,5R)-5-(2-chloro-6-thiophen-2-ylpurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]propanedioic acid has a molecular weight of 584.99 g/mol, XLogP of 2.00, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-2-[[(2R,3S,4R,5R)-5-(2-chloro-6-thiophen-2-ylpurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]propanedioic acid is sourced from PubChem (CID 146276596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).