2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[[4-(2-oxo-1H-pyridin-3-yl)phenyl]methyl]propanedioic acid

C28H25ClN6O9 — CID 146276776

IUPAC2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[[4-(2-oxo-1H-pyridin-3-yl)phenyl]methyl]propanedioic acid
SMILESC#C[C@@]1(O)[C@@H](COC(Cc2ccc(-c3ccc[nH]c3=O)cc2)(C(=O)O)C(=O)O)O[C@@H](n2cnc3c(NC)nc(Cl)nc32)[C@@H]1O
InChIInChI=1S/C28H25ClN6O9/c1-3-27(42)17(44-23(19(27)36)35-13-32-18-20(30-2)33-26(29)34-21(18)35)12-43-28(24(38)39,25(40)41)11-14-6-8-15(9-7-14)16-5-4-10-31-22(16)37/h1,4-10,13,17,19,23,36,42H,11-12H2,2H3,(H,31,37)(H,38,39)(H,40,41)(H,30,33,34)/t17-,19+,23-,27-/m1/s1
InChIKeyIEGQSPNZRQMJSK-DXGLHLDDSA-N
MW624.99 g/mol
LogP0.67
Rot. Bonds10

About 2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[[4-(2-oxo-1H-pyridin-3-yl)phenyl]methyl]propanedioic acid

2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[[4-(2-oxo-1H-pyridin-3-yl)phenyl]methyl]propanedioic acid (PubChem CID 146276776) has the molecular formula C28H25ClN6O9 and a molecular weight of 624.99 g/mol. Its IUPAC name is 2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[[4-(2-oxo-1H-pyridin-3-yl)phenyl]methyl]propanedioic acid.

Molecular Properties

Compound Name2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[[4-(2-oxo-1H-pyridin-3-yl)phenyl]methyl]propanedioic acid
PubChem CID146276776
Molecular FormulaC28H25ClN6O9
Molecular Weight624.99 g/mol
Exact Mass624.14
IUPAC Name2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[[4-(2-oxo-1H-pyridin-3-yl)phenyl]methyl]propanedioic acid
SMILESC#C[C@@]1(O)[C@@H](COC(Cc2ccc(-c3ccc[nH]c3=O)cc2)(C(=O)O)C(=O)O)O[C@@H](n2cnc3c(NC)nc(Cl)nc32)[C@@H]1O
InChIInChI=1S/C28H25ClN6O9/c1-3-27(42)17(44-23(19(27)36)35-13-32-18-20(30-2)33-26(29)34-21(18)35)12-43-28(24(38)39,25(40)41)11-14-6-8-15(9-7-14)16-5-4-10-31-22(16)37/h1,4-10,13,17,19,23,36,42H,11-12H2,2H3,(H,31,37)(H,38,39)(H,40,41)(H,30,33,34)/t17-,19+,23-,27-/m1/s1
InChIKeyIEGQSPNZRQMJSK-DXGLHLDDSA-N
XLogP0.67
TPSA222.01 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500624.99
LogP ≤ 50.67
H-Bond Donors ≤ 56
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-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[[4-(2-oxo-1H-pyridin-3-yl)phenyl]methyl]propanedioic acid with MolForge

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Related Compounds

2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[[4-(2-oxo-3H-pyridin-3-yl)phenyl]methyl]propanedioic acid
CID 162533506
2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[[4-(2-oxo-1H-pyridin-3-yl)phenyl]methyl]propanedioic acid;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyl-3-methyloxolan-2-yl]methoxy]-3-oxo-2-[[4-(2-oxo-1H-pyridin-3-yl)phenyl]methyl]butanoate;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-[2-chloro-6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]-3-ethynyl-3-methyloxolan-2-yl]methoxy]-3-oxo-2-[[4-(2-oxo-1H-pyridin-3-yl)phenyl]methyl]butanoate
CID 159204456
2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[[4-(2-amino-3-pyridinyl)phenyl]methyl]propanedioic acid
CID 146282760
2-benzyl-2-[[(2R,3S,4R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]propanedioic acid
CID 146282665
2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[(4-phenylphenyl)methyl]propanedioic acid
CID 146276874
2-benzyl-2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(diethylamino)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]propanedioic acid
CID 146276852
(2S)-2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-phenyl-2-(1,3-thiazol-4-yl)propanoic acid
CID 146276822
2-benzyl-2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]propanedioic acid
CID 146276819
2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]acetic acid
CID 162533501
2-benzyl-2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(2-phenylethyl)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-oxopentanoic acid
CID 158535522
2-benzyl-2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(pyridin-4-ylmethylamino)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-ethoxy-3-oxopropanoic acid
CID 146276582
2-[[(2R,3S,4R,5R)-5-(2-acetyl-6-aminopurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-benzylpropanedioic acid
CID 146276875

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[[4-(2-oxo-1H-pyridin-3-yl)phenyl]methyl]propanedioic acid?
The IUPAC name of 2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[[4-(2-oxo-1H-pyridin-3-yl)phenyl]methyl]propanedioic acid (CID 146276776) is 2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[[4-(2-oxo-1H-pyridin-3-yl)phenyl]methyl]propanedioic acid.
What is the SMILES notation for 2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[[4-(2-oxo-1H-pyridin-3-yl)phenyl]methyl]propanedioic acid?
The canonical SMILES for 2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[[4-(2-oxo-1H-pyridin-3-yl)phenyl]methyl]propanedioic acid is C#C[C@@]1(O)[C@@H](COC(Cc2ccc(-c3ccc[nH]c3=O)cc2)(C(=O)O)C(=O)O)O[C@@H](n2cnc3c(NC)nc(Cl)nc32)[C@@H]1O.
What is the InChIKey of 2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[[4-(2-oxo-1H-pyridin-3-yl)phenyl]methyl]propanedioic acid?
The InChIKey is IEGQSPNZRQMJSK-DXGLHLDDSA-N. The full InChI is InChI=1S/C28H25ClN6O9/c1-3-27(42)17(44-23(19(27)36)35-13-32-18-20(30-2)33-26(29)34-21(18)35)12-43-28(24(38)39,25(40)41)11-14-6-8-15(9-7-14)16-5-4-10-31-22(16)37/h1,4-10,13,17,19,23,36,42H,11-12H2,2H3,(H,31,37)(H,38,39)(H,40,41)(H,30,33,34)/t17-,19+,23-,27-/m1/s1.
What are the key properties of 2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[[4-(2-oxo-1H-pyridin-3-yl)phenyl]methyl]propanedioic acid?
2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[[4-(2-oxo-1H-pyridin-3-yl)phenyl]methyl]propanedioic acid has a molecular weight of 624.99 g/mol, XLogP of 0.67, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[[4-(2-oxo-1H-pyridin-3-yl)phenyl]methyl]propanedioic acid is sourced from PubChem (CID 146276776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).