2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-(2-cyclopropylethynyl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-benzylpropanedioic acid

C25H24ClN5O8 — CID 146276710

IUPAC2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-(2-cyclopropylethynyl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-benzylpropanedioic acid
SMILESNc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COC(Cc2ccccc2)(C(=O)O)C(=O)O)[C@](O)(C#CC2CC2)[C@H]1O
InChIInChI=1S/C25H24ClN5O8/c26-23-29-18(27)16-19(30-23)31(12-28-16)20-17(32)24(37,9-8-13-6-7-13)15(39-20)11-38-25(21(33)34,22(35)36)10-14-4-2-1-3-5-14/h1-5,12-13,15,17,20,32,37H,6-7,10-11H2,(H,33,34)(H,35,36)(H2,27,29,30)/t15-,17+,20-,24-/m1/s1
InChIKeyROSUSDOWZHLRHL-PEFNEFTPSA-N
MW557.95 g/mol
LogP0.63
Rot. Bonds8

About 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-(2-cyclopropylethynyl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-benzylpropanedioic acid

2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-(2-cyclopropylethynyl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-benzylpropanedioic acid (PubChem CID 146276710) has the molecular formula C25H24ClN5O8 and a molecular weight of 557.95 g/mol. Its IUPAC name is 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-(2-cyclopropylethynyl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-benzylpropanedioic acid.

Molecular Properties

Compound Name2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-(2-cyclopropylethynyl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-benzylpropanedioic acid
PubChem CID146276710
Molecular FormulaC25H24ClN5O8
Molecular Weight557.95 g/mol
Exact Mass557.13
IUPAC Name2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-(2-cyclopropylethynyl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-benzylpropanedioic acid
SMILESNc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COC(Cc2ccccc2)(C(=O)O)C(=O)O)[C@](O)(C#CC2CC2)[C@H]1O
InChIInChI=1S/C25H24ClN5O8/c26-23-29-18(27)16-19(30-23)31(12-28-16)20-17(32)24(37,9-8-13-6-7-13)15(39-20)11-38-25(21(33)34,22(35)36)10-14-4-2-1-3-5-14/h1-5,12-13,15,17,20,32,37H,6-7,10-11H2,(H,33,34)(H,35,36)(H2,27,29,30)/t15-,17+,20-,24-/m1/s1
InChIKeyROSUSDOWZHLRHL-PEFNEFTPSA-N
XLogP0.63
TPSA203.14 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.95
LogP ≤ 50.63
H-Bond Donors ≤ 55
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-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-(2-cyclopropylethynyl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-benzylpropanedioic acid?
The IUPAC name of 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-(2-cyclopropylethynyl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-benzylpropanedioic acid (CID 146276710) is 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-(2-cyclopropylethynyl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-benzylpropanedioic acid.
What is the SMILES notation for 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-(2-cyclopropylethynyl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-benzylpropanedioic acid?
The canonical SMILES for 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-(2-cyclopropylethynyl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-benzylpropanedioic acid is Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COC(Cc2ccccc2)(C(=O)O)C(=O)O)[C@](O)(C#CC2CC2)[C@H]1O.
What is the InChIKey of 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-(2-cyclopropylethynyl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-benzylpropanedioic acid?
The InChIKey is ROSUSDOWZHLRHL-PEFNEFTPSA-N. The full InChI is InChI=1S/C25H24ClN5O8/c26-23-29-18(27)16-19(30-23)31(12-28-16)20-17(32)24(37,9-8-13-6-7-13)15(39-20)11-38-25(21(33)34,22(35)36)10-14-4-2-1-3-5-14/h1-5,12-13,15,17,20,32,37H,6-7,10-11H2,(H,33,34)(H,35,36)(H2,27,29,30)/t15-,17+,20-,24-/m1/s1.
What are the key properties of 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-(2-cyclopropylethynyl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-benzylpropanedioic acid?
2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-(2-cyclopropylethynyl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-benzylpropanedioic acid has a molecular weight of 557.95 g/mol, XLogP of 0.63, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-(2-cyclopropylethynyl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-benzylpropanedioic acid is sourced from PubChem (CID 146276710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).