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

C15H16ClN5O6 — CID 146282824

IUPAC2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]propanoic acid
SMILESC#C[C@@]1(O)[C@@H](COC(C)C(=O)O)O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@@H]1O
InChIInChI=1S/C15H16ClN5O6/c1-3-15(25)7(4-26-6(2)13(23)24)27-12(9(15)22)21-5-18-8-10(17)19-14(16)20-11(8)21/h1,5-7,9,12,22,25H,4H2,2H3,(H,23,24)(H2,17,19,20)/t6?,7-,9+,12-,15-/m1/s1
InChIKeyWILDMRBWVGIMGY-QVHWETCASA-N
MW397.78 g/mol
LogP-0.83
Rot. Bonds5

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

2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]propanoic acid (PubChem CID 146282824) has the molecular formula C15H16ClN5O6 and a molecular weight of 397.78 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]propanoic acid.

Molecular Properties

Compound Name2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]propanoic acid
PubChem CID146282824
Molecular FormulaC15H16ClN5O6
Molecular Weight397.78 g/mol
Exact Mass397.08
IUPAC Name2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]propanoic acid
SMILESC#C[C@@]1(O)[C@@H](COC(C)C(=O)O)O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@@H]1O
InChIInChI=1S/C15H16ClN5O6/c1-3-15(25)7(4-26-6(2)13(23)24)27-12(9(15)22)21-5-18-8-10(17)19-14(16)20-11(8)21/h1,5-7,9,12,22,25H,4H2,2H3,(H,23,24)(H2,17,19,20)/t6?,7-,9+,12-,15-/m1/s1
InChIKeyWILDMRBWVGIMGY-QVHWETCASA-N
XLogP-0.83
TPSA165.84 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.78
LogP ≤ 5-0.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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]propanoic acid with MolForge

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Related Compounds

3-amino-2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-oxopropanoic acid
CID 146282726
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-[[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]acetic acid
CID 162533501
(2S)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-phenyl-2-(2H-tetrazol-5-yl)propanoic acid
CID 146276648
2-[[(2R,3S,4R,5R)-5-(2-chloro-6-pyrrolidin-1-ylpurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-phenylpropanoic acid
CID 153300981
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
carbon dioxide;2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(2-methylpropyl)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-(5-methyl-1,2-oxazol-3-yl)propanoic acid
CID 162162448
carbon dioxide;2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(2-phenylethyl)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-phenylpropanoic acid
CID 157103448
(2R,3R,4R,5S)-2-(6-amino-2-chloropurin-9-yl)-4,5-bis(hydroxymethyl)-4-methyloxolan-3-ol
CID 140564650
2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-phenylpropanoic acid
CID 153300986
(2R,3S,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol
CID 24763960
2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[(3-fluorophenyl)methylamino]purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-phenylpropanoic acid
CID 162533485

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]propanoic 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]propanoic acid (CID 146282824) is 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]propanoic 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]propanoic 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]propanoic acid is C#C[C@@]1(O)[C@@H](COC(C)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]propanoic acid?
The InChIKey is WILDMRBWVGIMGY-QVHWETCASA-N. The full InChI is InChI=1S/C15H16ClN5O6/c1-3-15(25)7(4-26-6(2)13(23)24)27-12(9(15)22)21-5-18-8-10(17)19-14(16)20-11(8)21/h1,5-7,9,12,22,25H,4H2,2H3,(H,23,24)(H2,17,19,20)/t6?,7-,9+,12-,15-/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]propanoic acid?
2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]propanoic acid has a molecular weight of 397.78 g/mol, XLogP of -0.83, 5 rotatable bonds, 4 hydrogen bond donors, and 10 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]propanoic acid is sourced from PubChem (CID 146282824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).