2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]propanedioic acid

C27H27ClN6O9 — CID 146276697

IUPAC2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]propanedioic acid
SMILESC#C[C@@]1(O)[C@@H](COC(Cc2ccc(N3CCCCC3=O)cc2)(C(=O)O)C(=O)O)O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@@H]1O
InChIInChI=1S/C27H27ClN6O9/c1-2-26(41)16(43-22(19(26)36)34-13-30-18-20(29)31-25(28)32-21(18)34)12-42-27(23(37)38,24(39)40)11-14-6-8-15(9-7-14)33-10-4-3-5-17(33)35/h1,6-9,13,16,19,22,36,41H,3-5,10-12H2,(H,37,38)(H,39,40)(H2,29,31,32)/t16-,19+,22-,26-/m1/s1
InChIKeyIYGQBVNFUKBANX-AZTDZYQASA-N
MW615.00 g/mol
LogP0.37
Rot. Bonds9

About 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]propanedioic acid

2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]propanedioic acid (PubChem CID 146276697) has the molecular formula C27H27ClN6O9 and a molecular weight of 615.00 g/mol. Its IUPAC name is 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]propanedioic acid.

Molecular Properties

Compound Name2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]propanedioic acid
PubChem CID146276697
Molecular FormulaC27H27ClN6O9
Molecular Weight615.00 g/mol
Exact Mass614.15
IUPAC Name2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]propanedioic acid
SMILESC#C[C@@]1(O)[C@@H](COC(Cc2ccc(N3CCCCC3=O)cc2)(C(=O)O)C(=O)O)O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@@H]1O
InChIInChI=1S/C27H27ClN6O9/c1-2-26(41)16(43-22(19(26)36)34-13-30-18-20(29)31-25(28)32-21(18)34)12-42-27(23(37)38,24(39)40)11-14-6-8-15(9-7-14)33-10-4-3-5-17(33)35/h1,6-9,13,16,19,22,36,41H,3-5,10-12H2,(H,37,38)(H,39,40)(H2,29,31,32)/t16-,19+,22-,26-/m1/s1
InChIKeyIYGQBVNFUKBANX-AZTDZYQASA-N
XLogP0.37
TPSA223.45 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.00
LogP ≤ 50.37
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'}

Analyze 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]propanedioic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]propanedioic acid?
The IUPAC name of 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]propanedioic acid (CID 146276697) is 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]propanedioic acid.
What is the SMILES notation for 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]propanedioic acid?
The canonical SMILES for 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]propanedioic acid is C#C[C@@]1(O)[C@@H](COC(Cc2ccc(N3CCCCC3=O)cc2)(C(=O)O)C(=O)O)O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@@H]1O.
What is the InChIKey of 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]propanedioic acid?
The InChIKey is IYGQBVNFUKBANX-AZTDZYQASA-N. The full InChI is InChI=1S/C27H27ClN6O9/c1-2-26(41)16(43-22(19(26)36)34-13-30-18-20(29)31-25(28)32-21(18)34)12-42-27(23(37)38,24(39)40)11-14-6-8-15(9-7-14)33-10-4-3-5-17(33)35/h1,6-9,13,16,19,22,36,41H,3-5,10-12H2,(H,37,38)(H,39,40)(H2,29,31,32)/t16-,19+,22-,26-/m1/s1.
What are the key properties of 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]propanedioic acid?
2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]propanedioic acid has a molecular weight of 615.00 g/mol, XLogP of 0.37, 9 rotatable bonds, 5 hydrogen bond donors, and 12 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-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]propanedioic acid is sourced from PubChem (CID 146276697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).