2-benzyl-2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(3-hydroxyazetidin-1-yl)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]propanedioic acid

C25H24ClN5O9 — CID 146276935

IUPAC2-benzyl-2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(3-hydroxyazetidin-1-yl)purin-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(N4CC(O)C4)nc(Cl)nc32)[C@@H]1O
InChIInChI=1S/C25H24ClN5O9/c1-2-24(38)15(11-39-25(21(34)35,22(36)37)8-13-6-4-3-5-7-13)40-20(17(24)33)31-12-27-16-18(30-9-14(32)10-30)28-23(26)29-19(16)31/h1,3-7,12,14-15,17,20,32-33,38H,8-11H2,(H,34,35)(H,36,37)/t15-,17+,20-,24-/m1/s1
InChIKeyKICWYUMOVDZLBL-PEFNEFTPSA-N
MW573.95 g/mol
LogP-0.55
Rot. Bonds9

About 2-benzyl-2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(3-hydroxyazetidin-1-yl)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]propanedioic acid

2-benzyl-2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(3-hydroxyazetidin-1-yl)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]propanedioic acid (PubChem CID 146276935) has the molecular formula C25H24ClN5O9 and a molecular weight of 573.95 g/mol. Its IUPAC name is 2-benzyl-2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(3-hydroxyazetidin-1-yl)purin-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-(3-hydroxyazetidin-1-yl)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]propanedioic acid
PubChem CID146276935
Molecular FormulaC25H24ClN5O9
Molecular Weight573.95 g/mol
Exact Mass573.13
IUPAC Name2-benzyl-2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(3-hydroxyazetidin-1-yl)purin-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(N4CC(O)C4)nc(Cl)nc32)[C@@H]1O
InChIInChI=1S/C25H24ClN5O9/c1-2-24(38)15(11-39-25(21(34)35,22(36)37)8-13-6-4-3-5-7-13)40-20(17(24)33)31-12-27-16-18(30-9-14(32)10-30)28-23(26)29-19(16)31/h1,3-7,12,14-15,17,20,32-33,38H,8-11H2,(H,34,35)(H,36,37)/t15-,17+,20-,24-/m1/s1
InChIKeyKICWYUMOVDZLBL-PEFNEFTPSA-N
XLogP-0.55
TPSA200.59 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.95
LogP ≤ 5-0.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

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-(3-hydroxyazetidin-1-yl)purin-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-(3-hydroxyazetidin-1-yl)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]propanedioic acid (CID 146276935) is 2-benzyl-2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(3-hydroxyazetidin-1-yl)purin-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-(3-hydroxyazetidin-1-yl)purin-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-(3-hydroxyazetidin-1-yl)purin-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(N4CC(O)C4)nc(Cl)nc32)[C@@H]1O.
What is the InChIKey of 2-benzyl-2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(3-hydroxyazetidin-1-yl)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]propanedioic acid?
The InChIKey is KICWYUMOVDZLBL-PEFNEFTPSA-N. The full InChI is InChI=1S/C25H24ClN5O9/c1-2-24(38)15(11-39-25(21(34)35,22(36)37)8-13-6-4-3-5-7-13)40-20(17(24)33)31-12-27-16-18(30-9-14(32)10-30)28-23(26)29-19(16)31/h1,3-7,12,14-15,17,20,32-33,38H,8-11H2,(H,34,35)(H,36,37)/t15-,17+,20-,24-/m1/s1.
What are the key properties of 2-benzyl-2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(3-hydroxyazetidin-1-yl)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]propanedioic acid?
2-benzyl-2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(3-hydroxyazetidin-1-yl)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]propanedioic acid has a molecular weight of 573.95 g/mol, XLogP of -0.55, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(3-hydroxyazetidin-1-yl)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]propanedioic acid is sourced from PubChem (CID 146276935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).