2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]acetic acid

C15H16ClN5O6 — CID 162533501

IUPAC2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]acetic acid
SMILESC#C[C@@]1(O)[C@@H](COCC(=O)O)O[C@@H](n2cnc3c(NC)nc(Cl)nc32)[C@@H]1O
InChIInChI=1S/C15H16ClN5O6/c1-3-15(25)7(4-26-5-8(22)23)27-13(10(15)24)21-6-18-9-11(17-2)19-14(16)20-12(9)21/h1,6-7,10,13,24-25H,4-5H2,2H3,(H,22,23)(H,17,19,20)/t7-,10+,13-,15-/m1/s1
InChIKeyPDBAERMWGFNVRY-ZSYMRXRCSA-N
MW397.78 g/mol
LogP-0.75
Rot. Bonds6

About 2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]acetic acid

2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]acetic acid (PubChem CID 162533501) has the molecular formula C15H16ClN5O6 and a molecular weight of 397.78 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]acetic 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]acetic acid
PubChem CID162533501
Molecular FormulaC15H16ClN5O6
Molecular Weight397.78 g/mol
Exact Mass397.08
IUPAC Name2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]acetic acid
SMILESC#C[C@@]1(O)[C@@H](COCC(=O)O)O[C@@H](n2cnc3c(NC)nc(Cl)nc32)[C@@H]1O
InChIInChI=1S/C15H16ClN5O6/c1-3-15(25)7(4-26-5-8(22)23)27-13(10(15)24)21-6-18-9-11(17-2)19-14(16)20-12(9)21/h1,6-7,10,13,24-25H,4-5H2,2H3,(H,22,23)(H,17,19,20)/t7-,10+,13-,15-/m1/s1
InChIKeyPDBAERMWGFNVRY-ZSYMRXRCSA-N
XLogP-0.75
TPSA151.85 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.78
LogP ≤ 5-0.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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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
[(2R,3S,4R,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
CID 146276554
(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-[[(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-(6-amino-2-chloropurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]propanoic acid
CID 146282824
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-[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
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-[(3-fluorophenyl)methylamino]purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-phenylpropanoic acid
CID 162533485
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-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
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

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]acetic 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]acetic acid (CID 162533501) is 2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]acetic 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]acetic 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]acetic acid is C#C[C@@]1(O)[C@@H](COCC(=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]acetic acid?
The InChIKey is PDBAERMWGFNVRY-ZSYMRXRCSA-N. The full InChI is InChI=1S/C15H16ClN5O6/c1-3-15(25)7(4-26-5-8(22)23)27-13(10(15)24)21-6-18-9-11(17-2)19-14(16)20-12(9)21/h1,6-7,10,13,24-25H,4-5H2,2H3,(H,22,23)(H,17,19,20)/t7-,10+,13-,15-/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]acetic acid?
2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]acetic acid has a molecular weight of 397.78 g/mol, XLogP of -0.75, 6 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-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]acetic acid is sourced from PubChem (CID 162533501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).