2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[(4-fluorophenyl)methylamino]purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-(5-methyl-1,2-oxazol-3-yl)propanoic acid

C26H24ClFN6O7 — CID 162533498

IUPAC2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[(4-fluorophenyl)methylamino]purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-(5-methyl-1,2-oxazol-3-yl)propanoic acid
SMILESC#C[C@@]1(O)[C@@H](COC(Cc2cc(C)on2)C(=O)O)O[C@@H](n2cnc3c(NCc4ccc(F)cc4)nc(Cl)nc32)[C@@H]1O
InChIInChI=1S/C26H24ClFN6O7/c1-3-26(38)18(11-39-17(24(36)37)9-16-8-13(2)41-33-16)40-23(20(26)35)34-12-30-19-21(31-25(27)32-22(19)34)29-10-14-4-6-15(28)7-5-14/h1,4-8,12,17-18,20,23,35,38H,9-11H2,2H3,(H,36,37)(H,29,31,32)/t17?,18-,20+,23-,26-/m1/s1
InChIKeyQEVJWLMJHOIINQ-KLLPNOPUSA-N
MW586.96 g/mol
LogP1.86
Rot. Bonds10

About 2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[(4-fluorophenyl)methylamino]purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-(5-methyl-1,2-oxazol-3-yl)propanoic acid

2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[(4-fluorophenyl)methylamino]purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-(5-methyl-1,2-oxazol-3-yl)propanoic acid (PubChem CID 162533498) has the molecular formula C26H24ClFN6O7 and a molecular weight of 586.96 g/mol. Its IUPAC name is 2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[(4-fluorophenyl)methylamino]purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-(5-methyl-1,2-oxazol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[(4-fluorophenyl)methylamino]purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-(5-methyl-1,2-oxazol-3-yl)propanoic acid
PubChem CID162533498
Molecular FormulaC26H24ClFN6O7
Molecular Weight586.96 g/mol
Exact Mass586.14
IUPAC Name2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[(4-fluorophenyl)methylamino]purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-(5-methyl-1,2-oxazol-3-yl)propanoic acid
SMILESC#C[C@@]1(O)[C@@H](COC(Cc2cc(C)on2)C(=O)O)O[C@@H](n2cnc3c(NCc4ccc(F)cc4)nc(Cl)nc32)[C@@H]1O
InChIInChI=1S/C26H24ClFN6O7/c1-3-26(38)18(11-39-17(24(36)37)9-16-8-13(2)41-33-16)40-23(20(26)35)34-12-30-19-21(31-25(27)32-22(19)34)29-10-14-4-6-15(28)7-5-14/h1,4-8,12,17-18,20,23,35,38H,9-11H2,2H3,(H,36,37)(H,29,31,32)/t17?,18-,20+,23-,26-/m1/s1
InChIKeyQEVJWLMJHOIINQ-KLLPNOPUSA-N
XLogP1.86
TPSA177.88 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.96
LogP ≤ 51.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[(4-fluorophenyl)methylamino]purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-(5-methyl-1,2-oxazol-3-yl)propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[(4-fluorophenyl)methylamino]purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-(5-methyl-1,2-oxazol-3-yl)propanoic acid?
The IUPAC name of 2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[(4-fluorophenyl)methylamino]purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-(5-methyl-1,2-oxazol-3-yl)propanoic acid (CID 162533498) is 2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[(4-fluorophenyl)methylamino]purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-(5-methyl-1,2-oxazol-3-yl)propanoic acid.
What is the SMILES notation for 2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[(4-fluorophenyl)methylamino]purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-(5-methyl-1,2-oxazol-3-yl)propanoic acid?
The canonical SMILES for 2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[(4-fluorophenyl)methylamino]purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-(5-methyl-1,2-oxazol-3-yl)propanoic acid is C#C[C@@]1(O)[C@@H](COC(Cc2cc(C)on2)C(=O)O)O[C@@H](n2cnc3c(NCc4ccc(F)cc4)nc(Cl)nc32)[C@@H]1O.
What is the InChIKey of 2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[(4-fluorophenyl)methylamino]purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-(5-methyl-1,2-oxazol-3-yl)propanoic acid?
The InChIKey is QEVJWLMJHOIINQ-KLLPNOPUSA-N. The full InChI is InChI=1S/C26H24ClFN6O7/c1-3-26(38)18(11-39-17(24(36)37)9-16-8-13(2)41-33-16)40-23(20(26)35)34-12-30-19-21(31-25(27)32-22(19)34)29-10-14-4-6-15(28)7-5-14/h1,4-8,12,17-18,20,23,35,38H,9-11H2,2H3,(H,36,37)(H,29,31,32)/t17?,18-,20+,23-,26-/m1/s1.
What are the key properties of 2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[(4-fluorophenyl)methylamino]purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-(5-methyl-1,2-oxazol-3-yl)propanoic acid?
2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[(4-fluorophenyl)methylamino]purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-(5-methyl-1,2-oxazol-3-yl)propanoic acid has a molecular weight of 586.96 g/mol, XLogP of 1.86, 10 rotatable bonds, 4 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-[(4-fluorophenyl)methylamino]purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-(5-methyl-1,2-oxazol-3-yl)propanoic acid is sourced from PubChem (CID 162533498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).